Reaxys
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Reactions (238)
Substances (144)
Structure
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Citations (29)
Structure/Compound Data Chemical Name: Cyclopropylmethyl-[2-(3,4,5-trimethoxy-phenyl)-ethyl]-amine Reaxys Registry Number: 2383036
Type of Substance: isocyclic Molecular Formula: C15H23NO3
Linear Structure Formula: C15H23NO3
Molecular Weight: 265.353
InChI Key: DFDALGJXCBUKHT-UHFFFAOYSA-N
1
Synthesize | Hide Details Find similar Chemical Names and Synonyms Cyclopropylmethyl-[2-(3,4,5-trimethoxy-phenyl)-ethyl]-amine, N-Cyclopropylmethylmescalin Identification Substance Label (1) Label
Reference
V
DeSantis; Nieforth
Journal of Pharmaceutical Sciences, 1976 , vol. 65, p. 1479,1483 Full Text Show Details
Derivative (1) Comment (Derivative)
Reference
N° of preparations All Preps | All Reactions
Available Data
no reactions.
Identification Physical Data (1)
N° of ref. 1
Hydrochlorid: B.: aus N-Cyclopropylcarbonylmescalin XIII, LiAlH4, HCl(g); F: 185-187grad, IR, 1H-NMR
DeSantis; Nieforth
Journal of Pharmaceutical Sciences, 1976 , vol. 65, p. 1479,1483 Full Text Show Details
Physical Data Further Information (1) Description (Further Information)
Reference
Further information
DeSantis; Nieforth
Journal of Pharmaceutical Sciences, 1976 , vol. 65, p. 1479,1483 Full Text Show Details
Chemical Name: benzyl-(3,4,5-trimethoxy-phenethyl)-amine Reaxys Registry Number: 3390596
CAS Registry Number: 101782-22-3 Type of Substance: isocyclic Molecular Formula: C18H23NO3
Linear Structure Formula: C18H23NO3
Molecular Weight: 301.386
InChI Key: MDSHDTAZNLQZNS-UHFFFAOYSA-N
2
2 prep out of 2 reactions.
Physical Data (1)
1
Identification Bioactivity (2)
1
Synthesize | Hide Details Find similar Chemical Names and Synonyms benzyl-(3,4,5-trimethoxy-phenethyl)-amine, Benzyl-(3,4,5-trimethoxy-phenaethyl)-amin Physical Data Boiling Point (1) Boiling Point
Pressure (Boiling Point)
Reference
210 - 220 °C
0.5 Torr
Benington et al.
Journal of Organic Chemistry, 1959 , vol. 24, p. 917 Full Text View citing articles Show Details
Reaxys Registry Number: 26854772
CAS Registry Number: 1391488-44-0 Molecular Formula: C18H23NO3
Linear Structure Formula: C18H23NO3
Molecular Weight: 301.386
InChI Key: URKRMTCOGFIWFP-UHFFFAOYSA-N
2 prep out of 2 reactions.
3
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Reference
7b
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249
Title/Abstract Full Text View citing articles Show Details
Bioactivity Pharmacological Data (2) 1 of 2
2 of 2
Comment (Pharmacological Data)
Bioactivities present
Reference
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Comment (Pharmacological Data)
physiological behaviour discussed
Reference
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Chemical Name: pyridin-4-ylmethyl-(3,4,5-trimethoxy-phenethyl)-amine
no reactions.
Reaxys Registry Number: 424957
Type of Substance: heterocyclic Molecular Formula: C17H22N2O3
Linear Structure Formula: C17H22N2O3
Molecular Weight: 302.373
InChI Key: JCDMEJRIGUCZDX-UHFFFAOYSA-N
Identification Physical Data (1)
1
Identification
1
4
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Reference
26 (Table III)
Walker,G.N.; Klett,M.A.
Journal of Medicinal Chemistry, 1966 , vol. 9, p. 624 - 630 Full Text View citing articles Show Details
Physical Data Further Information (1) Description (Further Information)
Reference
Further information
Walker,G.N.; Klett,M.A.
Journal of Medicinal Chemistry, 1966 , vol. 9, p. 624 - 630 Full Text View citing articles Show Details
Reaxys Registry Number: 26854773
CAS Registry Number: 1391488-75-7 Molecular Formula: C18H22FNO2
Linear Structure Formula: C18H22FNO2
Molecular Weight: 303.377
InChI Key: XSSZIIHQIGDAFW-UHFFFAOYSA-N
2 prep out of 2 reactions.
5
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Reference
7c
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 26854760
CAS Registry Number: 1391488-31-5 Molecular Formula: C17H20FNO3
Linear Structure Formula: C17H20FNO3
Molecular Weight: 305.349
InChI Key: VWCMDFSIZVISJR-UHFFFAOYSA-N
2 prep out of 2 reactions.
Identification
1
6
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Reference
4b
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 26854761
CAS Registry Number: 1391489-61-4 Molecular Formula: C17H19F2NO2
Linear Structure Formula: C17H19F2NO2
Molecular Weight: 307.34
InChI Key: QSOJFOHSSNQNRC-UHFFFAOYSA-N
7
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1
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4c
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 26854768
CAS Registry Number: 1391489-32-9 Molecular Formula: C18H20N2O3
Linear Structure Formula: C18H20N2O3
Molecular Weight: 312.368
InChI Key: VWEDZTZAXHMZIL-UHFFFAOYSA-N
2 prep out of 2 reactions.
Identification Bioactivity (2)
1
8
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Reference
6b
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Bioactivity Pharmacological Data (2) 1 of 2
2 of 2
Comment (Pharmacological Data)
Bioactivities present
Reference
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Comment (Pharmacological Data)
physiological behaviour discussed
Reference
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 26854769
CAS Registry Number: 1391490-58-6 Molecular Formula: C18H19FN2O2
Linear Structure Formula: C18H19FN2O2
Molecular Weight: 314.359
InChI Key: QAYYSFNKTHOOBZ-UHFFFAOYSA-N
9
2 prep out of 2 reactions.
Identification
1
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6c
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 26854771
CAS Registry Number: 1354632-02-2 Molecular Formula: C19H25NO3
Linear Structure Formula: C19H25NO3
Molecular Weight: 315.412
InChI Key: UTVHBNXCFSATDB-UHFFFAOYSA-N
2 prep out of 2 reactions.
Identification
1
10
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Reference
7a
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 26854776
CAS Registry Number: 1391489-79-4 Molecular Formula: C19H25NO3
Linear Structure Formula: C19H25NO3
Molecular Weight: 315.412
InChI Key: SYBINTRPEZWFLZ-UHFFFAOYSA-N
11
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Identification Bioactivity (2)
1
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Reference
8b
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Bioactivity Pharmacological Data (2) 1 of 2
2 of 2
Comment (Pharmacological Data)
Bioactivities present
Reference
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Comment (Pharmacological Data)
physiological behaviour discussed
Reference
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Chemical Name: N-(2-methoxybenzyl)-2-(4-amino-2,5-dimethoxyphenyl)ethylamine Reaxys Registry Number: 29006497
Molecular Formula: C18H24N2O3
Linear Structure Formula: C18H24N2O3
Molecular Weight: 316.4
InChI Key: ZKURMBCZSLCUKV-UHFFFAOYSA-N
5 prep out of 5 reactions.
12
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Reference
hapten-1
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Patent-Specific Data (1) Related Markush Structure (RN)
Reference
29006495
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Identification Physical Data (1)
1
Physical Data Crystal Property Description (1) Colour & Other Properties
Location
Reference
white
Page/Page column 0068
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Reaxys Registry Number: 26854777
CAS Registry Number: 1391488-86-0 Molecular Formula: C19H24FNO2
Linear Structure Formula: C19H24FNO2
Molecular Weight: 317.403
InChI Key: XLZGRQWRGXOAIT-UHFFFAOYSA-N
2 prep out of 2 reactions.
Identification
1
13
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Reference
8c
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 26854759
CAS Registry Number: 1373917-84-0 Molecular Formula: C18H22FNO3
Linear Structure Formula: C18H22FNO3
Molecular Weight: 319.376
InChI Key: DFTJMIFNIHIWAJ-UHFFFAOYSA-N
2 prep out of 2 reactions.
Identification
1
14
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Reference
4a
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 26854751
CAS Registry Number: 1391488-16-6
2 prep out of
Identification
1
Molecular Formula: C17H20ClNO3
Linear Structure Formula: C17H20ClNO3
Molecular Weight: 321.804
InChI Key: VHWXICYYQMMZCW-UHFFFAOYSA-N
2 reactions.
15
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Reference
3b
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 26854757
CAS Registry Number: 1373879-23-2 Molecular Formula: C17H19ClFNO2
Linear Structure Formula: C17H19ClFNO2
Molecular Weight: 323.795
InChI Key: AHIUIEOLKNDLSC-UHFFFAOYSA-N
2 prep out of 2 reactions.
Identification
1
16
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Reference
3c
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 26854767
CAS Registry Number: 1354632-16-8 Molecular Formula: C19H22N2O3
Linear Structure Formula: C19H22N2O3
Molecular Weight: 326.395
InChI Key: QBJWOIWLBRLGKZ-UHFFFAOYSA-N
17
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2 prep out of 2 reactions.
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1
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Reference
6a
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 26854774
CAS Registry Number: 1391488-97-3 Molecular Formula: C19H23NO4
Linear Structure Formula: C19H23NO4
Molecular Weight: 329.396
InChI Key: JPZHXCCOKSOIPG-UHFFFAOYSA-N
2 prep out of 2 reactions.
Identification
1
18
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Reference
7d
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Chemical Name: 4-ethyl-2,5-dimethoxyphenyl-N-[(2-methoxyphenyl)methyl]ethanamine Reaxys Registry Number: 26854775
CAS Registry Number: 1354632-14-6 Molecular Formula: C20H27NO3
Linear Structure Formula: C20H27NO3
Molecular Weight: 329.439
InChI Key: PXDVGFGXPVCNAB-UHFFFAOYSA-N
2 prep out of 2 reactions.
Identification Physical Data (1) Spectra (1)
19
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Reference
8a
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
2
Physical Data Chromatographic Data (1) Chromatographic data
Reference
GC (Gas chromatography)
Robayo, Diego A. Snchez; Mendez, William F. Garzn; Ocampo, Gonzalo Taborda; Moreano, Milton Rosero
Journal of the Brazilian Chemical Society, 2016 , vol. 27, # 6 p. 992 - 997 Title/Abstract Full Text View citing articles Show Details
Spectra Mass Spectrometry (1) Description (Mass Spectrometry)
Reference
gas chromatography mass spectrometry (GCMS) IT (ion trap) spectrum
Robayo, Diego A. Snchez; Mendez, William F. Garzn; Ocampo, Gonzalo Taborda; Moreano, Milton Rosero
Journal of the Brazilian Chemical Society, 2016 , vol. 27, # 6 p. 992 - 997 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 26854780
CAS Registry Number: 1391490-34-8 Molecular Formula: C20H27NO3
Linear Structure Formula: C20H27NO3
Molecular Weight: 329.439
InChI Key: YBAIVNZQVDWOBX-UHFFFAOYSA-N
2 prep out of 2 reactions.
Identification Bioactivity (2)
2
20
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Reference
40
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
9b
Patent-Specific Data (1) Prophetic Compound
Location in Patent
Reference
prophetic product
Page/page column 19
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Bioactivity Pharmacological Data (2) 1 of 2
Comment (Pharmacological Data)
Bioactivities present
Reference
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249
Title/Abstract Full Text View citing articles Show Details
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
2 of 2
Comment (Pharmacological Data)
physiological behaviour discussed
Reference
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Chemical Name: (3-methoxy-benzyl)-(3,4,5-trimethoxy-phenethyl)-amine Reaxys Registry Number: 3428148
Type of Substance: isocyclic Molecular Formula: C19H25NO4
Linear Structure Formula: C19H25NO4
Molecular Weight: 331.412
InChI Key: KHQCKSSHMQPXON-UHFFFAOYSA-N
1 prep out of 2 reactions.
1
21
Synthesize | Hide Details Find similar Chemical Names and Synonyms (3-methoxy-benzyl)-(3,4,5-trimethoxy-phenethyl)-amine, (3-Methoxy-benzyl)-(3,4,5-trimethoxy-phenaethyl)-amin Reaxys Registry Number: 26854781
CAS Registry Number: 1391490-05-3 Molecular Formula: C20H26FNO2
Linear Structure Formula: C20H26FNO2
Molecular Weight: 331.43
InChI Key: HYVVFVOHBDSUEF-UHFFFAOYSA-N
2 prep out of 2 reactions.
Identification
1
22
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Reference
9c
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 26854762
CAS Registry Number: 1391490-19-9 Molecular Formula: C18H20FNO4
Linear Structure Formula: C18H20FNO4
Molecular Weight: 333.36
InChI Key: QJCLAMFXMZKWDP-UHFFFAOYSA-N
2 prep out of 2 reactions.
Identification
1
23
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Reference
4d
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 26854784
CAS Registry Number: 1391491-80-7 Molecular Formula: C18H23NO3S Linear Structure Formula: C18H23NO3S Molecular Weight: 333.452
InChI Key: QILKMMKQFXDAEA-UHFFFAOYSA-N
2 prep out of 2 reactions.
Identification
2
24
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Reference
46
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
10b
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Patent-Specific Data (1) Prophetic Compound
Location in Patent
Reference
prophetic product
Page/page column 19
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Reaxys Registry Number: 26854785
CAS Registry Number: 1391491-58-9
2 prep out of
Identification
2
Molecular Formula: C18H22FNO2S Linear Structure Formula: C18H22FNO2S Molecular Weight: 335.443
InChI Key: CVGKSKHGIAOQIP-UHFFFAOYSA-N
2 reactions.
25
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Reference
47
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
10c
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Patent-Specific Data (1) Prophetic Compound
Location in Patent
Reference
prophetic product
Page/page column 19
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Chemical Name: 2-(4-chloro-2,5-dimethoxy-N-(2-methoxybenzyl))phenethylamine Reaxys Registry Number: 26854834
CAS Registry Number: 1227608-02-7 Molecular Formula: C18H22ClNO3
Linear Structure Formula: C18H22ClNO3
Molecular Weight: 335.831
InChI Key: FJFPOGCVVLUYAQ-UHFFFAOYSA-N
1 prep out of 1 reactions.
Identification Physical Data (1) Spectra (1)
26
Synthesize | Hide Details Find similar Chemical Names and Synonyms 2-(4-chloro-2,5-dimethoxy-N-(2-methoxybenzyl))phenethylamine, 2-(4-chloro-2,5-dimethoxyphenyl)-N-(2-methoxybenzyl)ethanamine Identification Substance Label (1) Label
Reference
3a
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
2
Physical Data Chromatographic Data (1) Chromatographic data
Reference
GC (Gas chromatography)
Robayo, Diego A. Snchez; Mendez, William F. Garzn; Ocampo, Gonzalo Taborda; Moreano, Milton Rosero
Journal of the Brazilian Chemical Society, 2016 , vol. 27, # 6 p. 992 - 997 Title/Abstract Full Text View citing articles Show Details
Spectra Mass Spectrometry (1) Description (Mass Spectrometry)
Reference
gas chromatography mass spectrometry (GCMS) IT (ion trap) spectrum
Robayo, Diego A. Snchez; Mendez, William F. Garzn; Ocampo, Gonzalo Taborda; Moreano, Milton Rosero
Journal of the Brazilian Chemical Society, 2016 , vol. 27, # 6 p. 992 - 997 Title/Abstract Full Text View citing articles Show Details
Chemical Name: benzyl-(3,4,5-trimethoxy-phenethyl)-amine; hydrochloride
no reactions.
Physical Data (1)
1
Bioactivity (1)
1
Reaxys Registry Number: 3763222
Type of Substance: isocyclic Molecular Formula: C18H23NO3*ClH Linear Structure Formula: C18H23NO3*ClH Molecular Weight: 337.846
InChI Key: NJKUGBUTFVBXHB-UHFFFAOYSA-N 27
Synthesize | Hide Details Find similar Chemical Names and Synonyms benzyl-(3,4,5-trimethoxy-phenethyl)-amine; hydrochloride, Benzyl-(3,4,5-trimethoxy-phenaethyl)-amin; Hydrochlorid Physical Data Melting Point (1) Melting Point
Solvent (Melting Point)
Reference
158 - 159 °C
ethanol diethyl ether
Benington et al.
Journal of Organic Chemistry, 1959 , vol. 24, p. 917 Full Text View citing articles Show Details
Reaxys Registry Number: 24713170
Molecular Formula: C17H22N2O3*ClH Linear Structure Formula: C17H22N2O3*ClH Molecular Weight: 338.834
InChI Key: ONJJIWPYGXFTKL-UHFFFAOYSA-N
28
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Bioactivity
no reactions.
Pharmacological Data (1) 1 of 1
Comment (Pharmacological Data)
Bioactivities present
Reference
Walker; Klett
Journal of medicinal chemistry, 1966 , vol. 9, # 4 p. 624 - 630 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 26854770
CAS Registry Number: 1391491-24-9 Molecular Formula: C19H20N2O4
Linear Structure Formula: C19H20N2O4
Molecular Weight: 340.379
InChI Key: CFFGJOIVRPVLGJ-UHFFFAOYSA-N
2 prep out of 2 reactions.
Identification Bioactivity (2)
1
29
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
6d
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Bioactivity Pharmacological Data (2) 1 of 2
2 of 2
Comment (Pharmacological Data)
Bioactivities present
Reference
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Comment (Pharmacological Data)
physiological behaviour discussed
Reference
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Chemical Name: indol-3-ylmethyl-(3,4,5-trimethoxy-phenethyl)-amine Reaxys Registry Number: 437733
Type of Substance: heterocyclic Molecular Formula: C20H24N2O3
Linear Structure Formula: C20H24N2O3
Molecular Weight: 340.422
InChI Key: MYBGWKRGVPXTHY-UHFFFAOYSA-N
30
no reactions.
Identification Physical Data (1)
1
Synthesize | Hide Details Find similar Chemical Names and Synonyms indol-3-ylmethyl-(3,4,5-trimethoxy-phenethyl)-amine, 3-(β-3,4,5-Trimethoxyphenyl-ethyl)-aminomethyl-indol Identification Derivative (1) Comment (Derivative)
Reference
Hydrochlorid: C20H24N2O3*HCl: F.: 159grad (korr.), aus A.; B.: 3-(β-3,4,5-Trimethoxy-phenyl-ethyl-imino)-methyl-indol-aldehyd (in sd. Me.), 1. NaBH4 (0.75h) (Red.), 2. HCl/A.; Ausbeute: 42percent
Walker,G.N.; Moore,M.A.
Journal of Organic Chemistry, 1961 , vol. 26, p. 432 - 439 Full Text View citing articles Show Details
Physical Data Further Information (1) Description (Further Information)
Reference
Further information
Walker,G.N.; Moore,M.A.
Journal of Organic Chemistry, 1961 , vol. 26, p. 432 - 439 Full Text View citing articles Show Details
Reaxys Registry Number: 26854778
CAS Registry Number: 1391489-19-2 Molecular Formula: C20H25NO4
Linear Structure Formula: C20H25NO4
Molecular Weight: 343.423
InChI Key: HZPRZUMOVCMCNY-UHFFFAOYSA-N
2 prep out of 2 reactions.
Identification
1
31
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
8d
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 26854779
CAS Registry Number: 1391489-07-8 Molecular Formula: C21H29NO3
Linear Structure Formula: C21H29NO3
Molecular Weight: 343.466
InChI Key: QHEBYIJRKGDFGH-UHFFFAOYSA-N
32
2 prep out of 2 reactions.
Identification
1
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
9a
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Chemical Name: N-(2-methoxybenzyl)-2-(2,5-dimethoxy-4-nitrophenyl)ethylamine Reaxys Registry Number: 28850992
Molecular Formula: C18H22N2O5
Linear Structure Formula: C18H22N2O5
Molecular Weight: 346.383
InChI Key: TXCKTIBHURMASQ-UHFFFAOYSA-N
4 prep out of 6 reactions.
Identification
1
33
Synthesize | Hide Details Find similar Chemical Names and Synonyms N-(2-methoxybenzyl)-2-(2,5-dimethoxy-4-nitrophenyl)ethylamine Identification Substance Label (1) Label
Reference
5
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Patent-Specific Data (1) Related Markush Structure (RN)
Reference
29006495
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Reaxys Registry Number: 26716247
Molecular Formula: C19H25NO5
Linear Structure Formula: C19H25NO5
Molecular Weight: 347.411
InChI Key: PYIZXQILKUOVMB-UHFFFAOYSA-N
34
Synthesize Find similar
3 prep out of 5 reactions.
1
Reaxys Registry Number: 26854783
CAS Registry Number: 1391491-68-1 Molecular Formula: C19H25NO3S Linear Structure Formula: C19H25NO3S Molecular Weight: 347.478
InChI Key: ZWPIZVVOKGWMFW-UHFFFAOYSA-N
2 prep out of 2 reactions.
Identification
1
35
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
10a
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 26854788
CAS Registry Number: 1391492-13-9 Molecular Formula: C19H25NO3S Linear Structure Formula: C19H25NO3S Molecular Weight: 347.478
InChI Key: JKNJNVMCKOOCCN-UHFFFAOYSA-N
2 prep out of 2 reactions.
Identification
1
36
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
11b
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 26854789
CAS Registry Number: 1391492-03-7 Molecular Formula: C19H24FNO2S Linear Structure Formula: C19H24FNO2S Molecular Weight: 349.469
InChI Key: XTQPGDXHPOFCNL-UHFFFAOYSA-N
37
2 prep out of 2 reactions.
Identification
1
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
11c
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 26854758
CAS Registry Number: 1373879-26-5 Molecular Formula: C18H20ClNO4
Linear Structure Formula: C18H20ClNO4
Molecular Weight: 349.814
InChI Key: GWQTVIDOHWBYFI-UHFFFAOYSA-N
2 prep out of 2 reactions.
Identification
1
38
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
3d
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Chemical Name: N-benzyl-2-(4-bromo-2,5-dimethoxyphenyl)-1-aminoethane Reaxys Registry Number: 7079066
Type of Substance: isocyclic Molecular Formula: C17H20BrNO2
Linear Structure Formula: C17H20BrNO2
Molecular Weight: 350.255
InChI Key: XXLRSXIQVKHKPM-UHFFFAOYSA-N 39
Synthesize | Hide Details Find similar Chemical Names and Synonyms N-benzyl-2-(4-bromo-2,5-dimethoxyphenyl)-1-aminoethane Identification Substance Label (1) Label
Reference
13 free base
Glennon; Dukat; El-Bermawy; Law; De los Angeles; Teitler; King; Herrick-Davis
Journal of Medicinal Chemistry, 1994 , vol. 37, # 13 p. 1929 - 1935 Title/Abstract Full Text View citing articles Show Details
3 prep out of 3 reactions.
Identification Bioactivity (1)
2
Derivative (1) Derivative
Reference
N-benzyl-2-(4-bromo-2,5-dimethoxyphenyl)-1-aminoethane hydrochloride
Glennon; Dukat; El-Bermawy; Law; De los Angeles; Teitler; King; Herrick-Davis
Journal of Medicinal Chemistry, 1994 , vol. 37, # 13 p. 1929 - 1935 Title/Abstract Full Text View citing articles Show Details
Bioactivity Pharmacological Data (1) 1 of 1
Comment (Pharmacological Data)
Bioactivities present
Reference
Glennon; Dukat; El-Bermawy; Law; De los Angeles; Teitler; King; Herrick-Davis
Journal of Medicinal Chemistry, 1994 , vol. 37, # 13 p. 1929 - 1935 Title/Abstract Full Text View citing articles Show Details
Glennon, Richard A; Metwally, Kamel; Dukat, Malgorzata; Ismaiel, Abd M; De los Angeles, Joseph; Herndon, Jeffery; Teitler, Milt; Khorana, Nantaka
Current topics in medicinal chemistry, 2002 , vol. 2, # 6 p. 539 - 558 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 29006502
Molecular Formula: C19H25NO3*ClH Linear Structure Formula: C19H25NO3*ClH Molecular Weight: 351.873
InChI Key: KJRUHRVUUSGHFU-UHFFFAOYSA-N
no reactions.
40
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
25
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Patent-Specific Data (1) Related Markush Structure (RN)
Reference
29006495
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Bioactivity Pharmacological Data (1) 1 of 1
Comment (Pharmacological Data)
physiological behaviour discussed
Reference
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ;
Identification Bioactivity (1)
1
Title/Abstract Full Text Show Details
Reaxys Registry Number: 26854764
CAS Registry Number: 1025934-95-5 Molecular Formula: C18H20F3NO3
Linear Structure Formula: C18H20F3NO3
Molecular Weight: 355.357
InChI Key: SUMTWXSRGZRXOM-UHFFFAOYSA-N
2 prep out of 2 reactions.
Identification Bioactivity (2)
1
41
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
5b
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Bioactivity Pharmacological Data (2) 1 of 2
2 of 2
Comment (Pharmacological Data)
Bioactivities present
Reference
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Comment (Pharmacological Data)
physiological behaviour discussed
Reference
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 26854765
CAS Registry Number: 1391490-75-7 Molecular Formula: C18H19F4NO2
Linear Structure Formula: C18H19F4NO2
Molecular Weight: 357.348
InChI Key: RNOXLGLSSZDGME-UHFFFAOYSA-N
42
Synthesize | Hide Details Find similar
Identification Substance Label (1)
2 prep out of 2 reactions.
Identification
1
Label
Reference
5c
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 26854782
CAS Registry Number: 1391490-44-0 Molecular Formula: C21H27NO4
Linear Structure Formula: C21H27NO4
Molecular Weight: 357.45
InChI Key: ZMEWZRDHDKHVLA-UHFFFAOYSA-N
2 prep out of 2 reactions.
Identification
1
43
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
9d
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 26854786
CAS Registry Number: 1391491-37-4 Molecular Formula: C19H23NO4S Linear Structure Formula: C19H23NO4S Molecular Weight: 361.462
InChI Key: DHZJNNJZWPXVIX-UHFFFAOYSA-N
2 prep out of 2 reactions.
Identification Bioactivity (2)
1
44
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
10d
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Bioactivity Pharmacological Data (2) 1 of 2
Comment (Pharmacological Data)
Bioactivities present
Reference
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
2 of 2
Comment (Pharmacological Data)
physiological behaviour discussed
Reference
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 26854787
CAS Registry Number: 1391492-27-5 Molecular Formula: C20H27NO3S Linear Structure Formula: C20H27NO3S Molecular Weight: 361.505
InChI Key: OZEBFZPAWCXEGK-UHFFFAOYSA-N
2 prep out of 2 reactions.
Identification
2
45
Synthesize | Hide Details Find similar
Identification Substance Label (2) Label
Reference
49
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
11a
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Patent-Specific Data (1) Prophetic Compound
Related Markush Structure (RN)
Location in Patent
prophetic product
29006495
Page/page column 19
Reference Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Reaxys Registry Number: 26854792
CAS Registry Number: 1354632-41-9 Molecular Formula: C20H27NO3S Linear Structure Formula: C20H27NO3S Molecular Weight: 361.505
InChI Key: UDMHTJDVPAOKOH-UHFFFAOYSA-N
46
Synthesize | Hide Details Find similar
2 prep out of 2 reactions.
Identification
2
Identification Substance Label (2) Label
Reference
58
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
12b
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Patent-Specific Data (1) Prophetic Compound
Location in Patent
Reference
prophetic product
Page/page column 19; 20
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Reaxys Registry Number: 29006529
Molecular Formula: C20H27NO3S Linear Structure Formula: C20H27NO3S Molecular Weight: 361.505
InChI Key: NUMGXUPOHSJADK-UHFFFAOYSA-N
no reactions.
Identification
1
47
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
50
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Patent-Specific Data (1)
Prophetic Compound
Location in Patent
Reference
prophetic product
Page/page column 19; 20
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Reaxys Registry Number: 26854793
CAS Registry Number: 1391493-24-5 Molecular Formula: C20H26FNO2S Linear Structure Formula: C20H26FNO2S Molecular Weight: 363.496
InChI Key: WIXFRGSFUJCPML-UHFFFAOYSA-N
48
2 prep out of 2 reactions.
Identification
2
Synthesize | Hide Details Find similar
Identification Substance Label (2) Label
Reference
59
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
12c
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Patent-Specific Data (1) Prophetic Compound
Location in Patent
Reference
prophetic product
Page/page column 19; 20
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Reaxys Registry Number: 7079646
Type of Substance: isocyclic Molecular Formula: C18H22BrNO2
Linear Structure Formula: C18H22BrNO2
Molecular Weight: 364.282
InChI Key: FZBVRJKJVDTPEY-UHFFFAOYSA-N
49
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
19 free base
Glennon; Dukat; El-Bermawy; Law; De los Angeles; Teitler; King; Herrick-Davis
Journal of Medicinal Chemistry, 1994 , vol. 37, # 13 p. 1929 - 1935 Title/Abstract Full Text View citing articles Show Details
Derivative (1)
3 prep out of 3 reactions.
Identification
1
Derivative
Reference
[2-(4-Bromo-2,5-dimethoxy-phenyl)-ethyl]-(4-methyl-benzyl)-amine; compound with oxalic acid
Glennon; Dukat; El-Bermawy; Law; De los Angeles; Teitler; King; HerrickDavis
Journal of Medicinal Chemistry, 1994 , vol. 37, # 13 p. 1929 - 1935 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 7080211
Type of Substance: isocyclic Molecular Formula: C17H21BrN2O2
Linear Structure Formula: C17H21BrN2O2
Molecular Weight: 365.27
InChI Key: APPULWQRPHJFSV-UHFFFAOYSA-N
3 prep out of 3 reactions.
Identification
1
50
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
20 free base
Glennon; Dukat; El-Bermawy; Law; De los Angeles; Teitler; King; Herrick-Davis
Journal of Medicinal Chemistry, 1994 , vol. 37, # 13 p. 1929 - 1935 Title/Abstract Full Text View citing articles Show Details
Derivative (1) Derivative
Reference
4-{[2-(4-Bromo-2,5-dimethoxy-phenyl)-ethylamino]-methyl}-phenylamine; compound with oxalic acid
Glennon; Dukat; El-Bermawy; Law; De los Angeles; Teitler; King; Herrick-Davis
Journal of Medicinal Chemistry, 1994 , vol. 37, # 13 p. 1929 - 1935 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 29006503
Molecular Formula: C20H27NO3*ClH Linear Structure Formula: C20H27NO3*ClH Molecular Weight: 365.9
InChI Key: SSCHHVMAKLDXFM-UHFFFAOYSA-N
51
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
31
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
no reactions.
Identification Bioactivity (1)
1
Patent-Specific Data (1) Related Markush Structure (RN)
Reference
29006495
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Bioactivity Pharmacological Data (1) 1 of 1
Comment (Pharmacological Data)
physiological behaviour discussed
Reference
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Reaxys Registry Number: 26854801
CAS Registry Number: 1335331-46-8 Molecular Formula: C17H20BrNO3
Linear Structure Formula: C17H20BrNO3
Molecular Weight: 366.255
InChI Key: RSUNJYKZRKIBNB-UHFFFAOYSA-N
2 prep out of 2 reactions.
Identification
2
52
Synthesize | Hide Details Find similar
Identification Substance Label (2) Label
Reference
10
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
2b
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Patent-Specific Data (1)
Prophetic Compound
Location in Patent
Reference
prophetic product
Page/page column 19
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Chemical Name: (3-methoxy-benzyl)-(3,4,5-trimethoxy-phenethyl)-amine; hydrochloride
Reaxys Registry Number: 3779362
Type of Substance: isocyclic Molecular Formula: C19H25NO4*ClH Linear Structure Formula: C19H25NO4*ClH Molecular Weight: 367.873
InChI Key: MDXUAXYLOIXUKW-UHFFFAOYSA-N
no reactions.
Physical Data (2)
1
53
Synthesize | Hide Details Find similar Chemical Names and Synonyms (3-methoxy-benzyl)-(3,4,5-trimethoxy-phenethyl)-amine; hydrochloride, (3-Methoxy-benzyl)-(3,4,5-trimethoxy-phenaethyl)-amin; Hydrochlorid Physical Data Melting Point (2) Melting Point
Solvent (Melting Point)
Reference
154.5 - 155 °C
H2O
Surrey et al.
Journal of the American Chemical Society, 1949 , vol. 71, p. 2421 Full Text View citing articles Show Details
154.5 - 155 °C
propan-2-ol
Surrey et al.
Journal of the American Chemical Society, 1949 , vol. 71, p. 2421 Full Text View citing articles Show Details
Reaxys Registry Number: 29006499
Molecular Formula: C19H25NO4*ClH Linear Structure Formula: C19H25NO4*ClH Molecular Weight: 367.873
InChI Key: WHAXMZRXUVMWFR-UHFFFAOYSA-N
no reactions.
54
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
73
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Patent-Specific Data (1)
Related Markush Structure (RN)
Reference
29006495
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Identification Bioactivity (1)
1
Bioactivity Pharmacological Data (1) 1 of 1
Comment (Pharmacological Data)
physiological behaviour discussed
Reference
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Reaxys Registry Number: 7080212
Type of Substance: isocyclic Molecular Formula: C17H19BrFNO2
Linear Structure Formula: C17H19BrFNO2
Molecular Weight: 368.246
InChI Key: ZSGMNPIMGAQGNZ-UHFFFAOYSA-N
3 prep out of 3 reactions.
Identification
1
55
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
15 free base
Glennon; Dukat; El-Bermawy; Law; De los Angeles; Teitler; King; Herrick-Davis
Journal of Medicinal Chemistry, 1994 , vol. 37, # 13 p. 1929 - 1935 Title/Abstract Full Text View citing articles Show Details
Derivative (1) Derivative
Reference
[2-(4-Bromo-2,5-dimethoxy-phenyl)-ethyl]-(4-fluoro-benzyl)-amine; compound with oxalic acid
Glennon; Dukat; El-Bermawy; Law; De los Angeles; Teitler; King; HerrickDavis
Journal of Medicinal Chemistry, 1994 , vol. 37, # 13 p. 1929 - 1935 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 26854812
CAS Registry Number: 1391487-99-2 Molecular Formula: C17H19BrFNO2
Linear Structure Formula: C17H19BrFNO2
Molecular Weight: 368.246
InChI Key: ATMBBMXJNIJRST-UHFFFAOYSA-N
56
Synthesize | Hide Details Find similar
Identification Substance Label (1)
2 prep out of 2 reactions.
Identification
1
Label
Reference
2c
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 29006515
Molecular Formula: C17H20N2O5*ClH Linear Structure Formula: C17H20N2O5*ClH Molecular Weight: 368.817
InChI Key: AHHOOZLYUALZRQ-UHFFFAOYSA-N
no reactions.
Identification Bioactivity (1)
1
Identification
1
57
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
70
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Bioactivity Pharmacological Data (1) 1 of 1
Comment (Pharmacological Data)
physiological behaviour discussed
Reference
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Reaxys Registry Number: 26854763
CAS Registry Number: 1027161-33-6 Molecular Formula: C19H22F3NO3
Linear Structure Formula: C19H22F3NO3
Molecular Weight: 369.384
InChI Key: FBHVTQIAHOTPAM-UHFFFAOYSA-N
2 prep out of 2 reactions.
58
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
5a
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 26854790
CAS Registry Number: 1391491-90-9 Molecular Formula: C20H25NO4S Linear Structure Formula: C20H25NO4S Molecular Weight: 375.489
InChI Key: GLTODWATDOIHOB-UHFFFAOYSA-N
2 prep out of 2 reactions.
Identification Bioactivity (2)
1
59
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
11d
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Bioactivity Pharmacological Data (2) 1 of 2
2 of 2
Comment (Pharmacological Data)
Bioactivities present
Reference
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Comment (Pharmacological Data)
physiological behaviour discussed
Reference
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 26854791
CAS Registry Number: 1391493-57-4 Molecular Formula: C21H29NO3S Linear Structure Formula: C21H29NO3S Molecular Weight: 375.532
InChI Key: CPVMNHOHOSNFOP-UHFFFAOYSA-N
60
Synthesize | Hide Details Find similar
Identification
2 prep out of 2 reactions.
Identification
1
Substance Label (1) Label
Reference
12a
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 29006530
Molecular Formula: C21H29NO3S Linear Structure Formula: C21H29NO3S Molecular Weight: 375.532
InChI Key: GAOPUTCDIJHJEY-UHFFFAOYSA-N
no reactions.
Identification
1
61
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
56
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Patent-Specific Data (1)
Prophetic Compound
Location in Patent
Reference
prophetic product
Page/page column 19; 20
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Reaxys Registry Number: 29006531
Molecular Formula: C21H29NO3S Linear Structure Formula: C21H29NO3S Molecular Weight: 375.532
InChI Key: UTADFNVPQKSBLV-UHFFFAOYSA-N
62
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
57
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ;
no reactions.
Identification
1
Title/Abstract Full Text Show Details
Patent-Specific Data (1) Prophetic Compound
Location in Patent
Reference
prophetic product
Page/page column 19; 20
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Reaxys Registry Number: 29006498
Molecular Formula: C21H29NO3*ClH Linear Structure Formula: C21H29NO3*ClH Molecular Weight: 379.927
InChI Key: PFXIHLGJEDZUTA-UHFFFAOYSA-N
no reactions.
Identification Bioactivity (1)
1
Identification
1
63
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
37
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Patent-Specific Data (1)
Related Markush Structure (RN)
Reference
29006495
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Bioactivity Pharmacological Data (1) 1 of 1
Comment (Pharmacological Data)
physiological behaviour discussed
Reference
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Reaxys Registry Number: 7080699
Type of Substance: isocyclic Molecular Formula: C18H22BrNO3
Linear Structure Formula: C18H22BrNO3
Molecular Weight: 380.282
InChI Key: FSHVGXBAVZIZCK-UHFFFAOYSA-N
64
3 prep out of 3 reactions.
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
22 free base
Glennon; Dukat; El-Bermawy; Law; De los Angeles; Teitler; King; Herrick-Davis
Journal of Medicinal Chemistry, 1994 , vol. 37, # 13 p. 1929 - 1935 Title/Abstract Full Text View citing articles Show Details
Derivative (1) Derivative
Reference
[2-(4-Bromo-2,5-dimethoxy-phenyl)-ethyl]-(4-methoxy-benzyl)-amine; compound with oxalic acid
Glennon; Dukat; El-Bermawy; Law; De los Angeles; Teitler; King; HerrickDavis
Journal of Medicinal Chemistry, 1994 , vol. 37, # 13 p. 1929 - 1935 Title/Abstract Full Text View citing articles Show Details
Chemical Name: 2-(4-bromo-2,5-dimethoxy-N-(2-methoxybenzyl))phenethylamine Reaxys Registry Number: 26854797
CAS Registry Number: 1026511-90-9 Molecular Formula: C18H22BrNO3
Linear Structure Formula: C18H22BrNO3
Molecular Weight: 380.282
InChI Key: SUXGNJVVBGJEFB-UHFFFAOYSA-N
2 prep out of 2 reactions.
Identification Physical Data (1) Spectra (1) Bioactivity (1)
65
Synthesize | Hide Details Find similar Chemical Names and Synonyms 2-(4-bromo-2,5-dimethoxy-N-(2-methoxybenzyl))phenethylamine, 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine Identification Substance Label (1) Label
Reference
2a
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Physical Data Chromatographic Data (1)
4
Chromatographic data
Reference
GC (Gas chromatography)
Robayo, Diego A. Snchez; Mendez, William F. Garzn; Ocampo, Gonzalo Taborda; Moreano, Milton Rosero
Journal of the Brazilian Chemical Society, 2016 , vol. 27, # 6 p. 992 - 997 Title/Abstract Full Text View citing articles Show Details
Spectra Mass Spectrometry (1) Description (Mass Spectrometry)
Reference
gas chromatography mass spectrometry (GCMS) IT (ion trap) spectrum
Robayo, Diego A. Snchez; Mendez, William F. Garzn; Ocampo, Gonzalo Taborda; Moreano, Milton Rosero
Journal of the Brazilian Chemical Society, 2016 , vol. 27, # 6 p. 992 - 997 Title/Abstract Full Text View citing articles Show Details
Bioactivity Pharmacological Data (1) 1 of 1
Comment (Pharmacological Data)
Bioactivities present
Reference
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Prabhakaran, Jaya; Underwood, Mark D.; Kumar, J.S. Dileep; Simpson, Norman R.; Kassir, Suham A.; Bakalian, Mihran J.; Mann, J. John; Arango, Victoria
Bioorganic and Medicinal Chemistry Letters, 2015 , vol. 25, # 18 art. no. 22923, p. 3933 - 3936 Title/Abstract Full Text View citing articles Show Details
Robayo, Diego A. Snchez; Mendez, William F. Garzn; Ocampo, Gonzalo Taborda; Moreano, Milton Rosero
Journal of the Brazilian Chemical Society, 2016 , vol. 27, # 6 p. 992 - 997 Title/Abstract Full Text View citing articles Show Details
Souza, Luciano F.; Vieira, Tarcísio S.; Alcantara, Glaucia B.; Lião, Luciano M.
Journal of the Brazilian Chemical Society, 2016 , vol. 27, # 11 p. 2141 - 2148 Title/Abstract Full Text Show Details
Chemical Name: 4-(2-((4-fluoro-2-methoxybenzyl)amino)ethyl)-2,5-dimethoxybenzonitrile hydrochloride Reaxys Registry Number: 30218577
Molecular Formula: C19H21FN2O3*ClH Linear Structure Formula: ClH*C19H21FN2O3
Molecular Weight: 380.847
InChI Key: LDYQGWWPOUTFHD-UHFFFAOYSA-N
66
1 prep out of 1 reactions.
Identification Spectra (3) Bioactivity (1)
1
Synthesize | Hide Details Find similar Chemical Names and Synonyms 4-(2-((4-fluoro-2-methoxybenzyl)amino)ethyl)-2,5-dimethoxybenzonitrile hydrochloride Identification Substance Label (1) Label
Reference
6
Petersen, Ida Nymann; Villadsen, Jonas; Hansen, Hanne Demant; Jensen, Anders A.; Lehel, Szabolcs; Gillings, Nic; Herth, Matthias M.; Knudsen, Gitte M.; Kristensen, Jesper L.
Bioorganic and Medicinal Chemistry, 2016 , vol. 24, # 21 p. 5353 - 5356 Title/Abstract Full Text Show Details
Spectra NMR Spectroscopy (2)
Description (NMR Spectroscopy)
Temperature (NMR Spectroscopy)
Frequency (NMR Spectroscopy)
dimethylsulfoxided6
25 °C
dimethylsulfoxided6
Nucleus (NMR Spectroscopy)
Coupling Nuclei
Solvents (NMR Spectroscopy)
Chemical shifts Spectrum
1H
Chemical shifts Spectrum
13C
19F
Location
Reference
400 MHz
supporting information
Petersen, Ida Nymann; Villadsen, Jonas; Hansen, Hanne Demant; Jensen, Anders A.; Lehel, Szabolcs; Gillings, Nic; Herth, Matthias M.; Knudsen, Gitte M.; Kristensen, Jesper L.
Bioorganic and Medicinal Chemistry, 2016 , vol. 24, # 21 p. 5353 - 5356 Title/Abstract Full Text Show Details
100 MHz
supporting information
Petersen, Ida Nymann; Villadsen, Jonas; Hansen, Hanne Demant; Jensen, Anders A.; Lehel, Szabolcs; Gillings, Nic; Herth, Matthias M.; Knudsen, Gitte M.; Kristensen, Jesper L.
Bioorganic and Medicinal Chemistry, 2016 , vol. 24, # 21 p. 5353 - 5356 Title/Abstract Full Text Show Details
Mass Spectrometry (1) Description (Mass Spectrometry) high resolution mass spectrometry (HRMS) electrospray ionisation (ESI) spectrum
Location
Reference
supporting information
Petersen, Ida Nymann; Villadsen, Jonas; Hansen, Hanne Demant; Jensen, Anders A.; Lehel, Szabolcs; Gillings, Nic; Herth, Matthias M.; Knudsen, Gitte M.; Kristensen, Jesper L.
Bioorganic and Medicinal Chemistry, 2016 , vol. 24, # 21 p. 5353 - 5356 Title/Abstract Full Text Show Details
Bioactivity Pharmacological Data (1) 1 of 1
Comment (Pharmacological Data)
physiological behaviour discussed
Reference
Petersen, Ida Nymann; Villadsen, Jonas; Hansen, Hanne Demant; Jensen, Anders A.; Lehel, Szabolcs; Gillings, Nic; Herth, Matthias M.; Knudsen, Gitte M.; Kristensen, Jesper L.
Bioorganic and Medicinal Chemistry, 2016 , vol. 24, # 21 p. 5353 - 5356 Title/Abstract Full Text Show Details
Reaxys Registry Number: 29006506
Molecular Formula: C18H22N2O5*ClH Linear Structure Formula: C18H22N2O5*ClH Molecular Weight: 382.844
InChI Key: AKAFRJJZBSVSPB-UHFFFAOYSA-N
67
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
67
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Patent-Specific Data (1)
no reactions.
Identification Bioactivity (1)
1
Related Markush Structure (RN)
Reference
29006495
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Bioactivity Pharmacological Data (1) 1 of 1
Comment (Pharmacological Data)
physiological behaviour discussed
Reference
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Reaxys Registry Number: 26854766
CAS Registry Number: 1391489-93-2 Molecular Formula: C19H20F3NO4
Linear Structure Formula: C19H20F3NO4
Molecular Weight: 383.367
InChI Key: UOFWZWQGMZCZAI-UHFFFAOYSA-N
2 prep out of 2 reactions.
Identification Bioactivity (2)
1
68
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
5d
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Bioactivity Pharmacological Data (2) 1 of 2
2 of 2
Comment (Pharmacological Data)
Bioactivities present
Reference
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Comment (Pharmacological Data)
physiological behaviour discussed
Reference
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Chemical Name: 2-(((4-bromo-2,5-dimethoxyphenethyl)amino)methyl)-5-fluorophenol Reaxys Registry Number: 30218578
Molecular Formula: C17H19BrFNO3
Linear Structure Formula: C17H19BrFNO3
1 prep out of 2 reactions.
Identification Spectra (3)
1
Molecular Weight: 384.245
InChI Key: TXXVSVNUDODHKH-UHFFFAOYSA-N
69
Synthesize | Hide Details Find similar Chemical Names and Synonyms 2-(((4-bromo-2,5-dimethoxyphenethyl)amino)methyl)-5-fluorophenol Identification Substance Label (1) Label
Reference
10
Petersen, Ida Nymann; Villadsen, Jonas; Hansen, Hanne Demant; Jensen, Anders A.; Lehel, Szabolcs; Gillings, Nic; Herth, Matthias M.; Knudsen, Gitte M.; Kristensen, Jesper L.
Bioorganic and Medicinal Chemistry, 2016 , vol. 24, # 21 p. 5353 - 5356 Title/Abstract Full Text Show Details
Spectra NMR Spectroscopy (2) Description (NMR Spectroscopy)
Solvents (NMR Spectroscopy)
Temperature (NMR Spectroscopy)
Frequency (NMR Spectroscopy)
chloroform-d1
25 °C
19F
chloroform-d1
Nucleus (NMR Spectroscopy)
Coupling Nuclei
Chemical shifts Spectrum
1H
Chemical shifts Spectrum
13C
Location
Reference
400 MHz
supporting information
Petersen, Ida Nymann; Villadsen, Jonas; Hansen, Hanne Demant; Jensen, Anders A.; Lehel, Szabolcs; Gillings, Nic; Herth, Matthias M.; Knudsen, Gitte M.; Kristensen, Jesper L.
Bioorganic and Medicinal Chemistry, 2016 , vol. 24, # 21 p. 5353 - 5356 Title/Abstract Full Text Show Details
100 MHz
supporting information
Petersen, Ida Nymann; Villadsen, Jonas; Hansen, Hanne Demant; Jensen, Anders A.; Lehel, Szabolcs; Gillings, Nic; Herth, Matthias M.; Knudsen, Gitte M.; Kristensen, Jesper L.
Bioorganic and Medicinal Chemistry, 2016 , vol. 24, # 21 p. 5353 - 5356 Title/Abstract Full Text Show Details
Mass Spectrometry (1) Description (Mass Spectrometry) high resolution mass spectrometry (HRMS) electrospray ionisation (ESI) spectrum
Location
Reference
supporting information
Petersen, Ida Nymann; Villadsen, Jonas; Hansen, Hanne Demant; Jensen, Anders A.; Lehel, Szabolcs; Gillings, Nic; Herth, Matthias M.; Knudsen, Gitte M.; Kristensen, Jesper L.
Bioorganic and Medicinal Chemistry, 2016 , vol. 24, # 21 p. 5353 - 5356 Title/Abstract Full Text Show Details
Reaxys Registry Number: 7080213
Type of Substance: isocyclic Molecular Formula: C17H19BrClNO2
Linear Structure Formula: C17H19BrClNO2
Molecular Weight: 384.7
InChI Key: FNPBKEVMBJWKPE-UHFFFAOYSA-N
3 prep out of 3 reactions.
Identification
1
70
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
16 free base
Glennon; Dukat; El-Bermawy; Law; De los Angeles; Teitler; King; Herrick-Davis
Journal of Medicinal Chemistry, 1994 , vol. 37, # 13 p. 1929 - 1935 Title/Abstract Full Text View citing articles Show Details
Derivative (1) Derivative
Reference
[2-(4-Bromo-2,5-dimethoxy-phenyl)-ethyl]-(4-chloro-benzyl)-amine; compound with oxalic acid
Glennon; Dukat; El-Bermawy; Law; De los Angeles; Teitler; King; HerrickDavis
Journal of Medicinal Chemistry, 1994 , vol. 37, # 13 p. 1929 - 1935 Title/Abstract Full Text View citing articles Show Details
Chemical Name: N-benzyl-2-(4-bromo-2,5-dimethoxyphenyl)-1-aminoethane hydrochloride Reaxys Registry Number: 7060571
Type of Substance: isocyclic Molecular Formula: C17H20BrNO2*ClH Linear Structure Formula: C17H20BrNO2*ClH Molecular Weight: 386.716
InChI Key: SSQGEYGJYUBTPM-UHFFFAOYSA-N
71
Synthesize | Hide Details Find similar Chemical Names and Synonyms N-benzyl-2-(4-bromo-2,5-dimethoxyphenyl)-1-aminoethane hydrochloride Identification Substance Label (1) Label
Reference
13
Glennon; Dukat; El-Bermawy; Law; De los Angeles; Teitler; King; Herrick-Davis
Journal of Medicinal Chemistry, 1994 , vol. 37, # 13 p. 1929 - 1935 Title/Abstract Full Text View citing articles Show Details
Physical Data Melting Point (1)
no reactions.
Identification Physical Data (1) Bioactivity (2)
1
Melting Point
Solvent (Melting Point)
Reference
202 - 204 °C
ethanol diethyl ether
Glennon; Dukat; El-Bermawy; Law; De los Angeles; Teitler; King; Herrick-Davis
Journal of Medicinal Chemistry, 1994 , vol. 37, # 13 p. 1929 - 1935 Title/Abstract Full Text View citing articles Show Details
Bioactivity Pharmacological Data (2) 1 of 2
2 of 2
Comment (Pharmacological Data)
Bioactivities present
Reference
Glennon; Dukat; El-Bermawy; Law; De los Angeles; Teitler; King; Herrick-Davis
Journal of Medicinal Chemistry, 1994 , vol. 37, # 13 p. 1929 - 1935 Title/Abstract Full Text View citing articles Show Details
Comment (Pharmacological Data)
affinity and selectivity in 5-HT2A and 5-HT2C serotonin receptor binding
Reference
Glennon; Dukat; El-Bermawy; Law; De los Angeles; Teitler; King; Herrick-Davis
Journal of Medicinal Chemistry, 1994 , vol. 37, # 13 p. 1929 - 1935 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 26854794
CAS Registry Number: 1391493-12-1 Molecular Formula: C21H27NO4S Linear Structure Formula: C21H27NO4S Molecular Weight: 389.516
InChI Key: SHEBRESRNATSOC-UHFFFAOYSA-N
2 prep out of 2 reactions.
Identification Bioactivity (2)
1
72
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
12d
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Bioactivity Pharmacological Data (2) 1 of 2
2 of 2
Comment (Pharmacological Data)
Bioactivities present
Reference
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Comment (Pharmacological Data)
physiological behaviour discussed
Reference
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Chemical Name: 2-(4-chloro-2,5-dimethoxyphenyl)-N-(4-fluoro-2-methoxybenzyl)ethan-1amine hydrochloride
1 prep out of 1 reactions.
Reaxys Registry Number: 30218575
Molecular Formula: C18H21ClFNO3*ClH Linear Structure Formula: ClH*C18H21ClFNO3
Molecular Weight: 390.282
InChI Key: NEFMXFVIPDSMGH-UHFFFAOYSA-N
73
Identification Spectra (3) Bioactivity (1)
1
Synthesize | Hide Details Find similar Chemical Names and Synonyms 2-(4-chloro-2,5-dimethoxyphenyl)-N-(4-fluoro-2-methoxybenzyl)ethan-1-amine hydrochloride Identification Substance Label (1) Label
Reference
4
Petersen, Ida Nymann; Villadsen, Jonas; Hansen, Hanne Demant; Jensen, Anders A.; Lehel, Szabolcs; Gillings, Nic; Herth, Matthias M.; Knudsen, Gitte M.; Kristensen, Jesper L.
Bioorganic and Medicinal Chemistry, 2016 , vol. 24, # 21 p. 5353 - 5356 Title/Abstract Full Text Show Details
Spectra NMR Spectroscopy (2)
Description (NMR Spectroscopy)
Temperature (NMR Spectroscopy)
Frequency (NMR Spectroscopy)
dimethylsulfoxided6
25 °C
dimethylsulfoxided6
Nucleus (NMR Spectroscopy)
Coupling Nuclei
Solvents (NMR Spectroscopy)
Chemical shifts Spectrum
1H
Chemical shifts Spectrum
13C
19F
Location
Reference
400 MHz
supporting information
Petersen, Ida Nymann; Villadsen, Jonas; Hansen, Hanne Demant; Jensen, Anders A.; Lehel, Szabolcs; Gillings, Nic; Herth, Matthias M.; Knudsen, Gitte M.; Kristensen, Jesper L.
Bioorganic and Medicinal Chemistry, 2016 , vol. 24, # 21 p. 5353 - 5356 Title/Abstract Full Text Show Details
100 MHz
supporting information
Petersen, Ida Nymann; Villadsen, Jonas; Hansen, Hanne Demant; Jensen, Anders A.; Lehel, Szabolcs; Gillings, Nic; Herth, Matthias M.; Knudsen, Gitte M.; Kristensen, Jesper L.
Bioorganic and Medicinal Chemistry, 2016 , vol. 24, # 21 p. 5353 - 5356 Title/Abstract Full Text Show Details
Mass Spectrometry (1) Description (Mass Spectrometry) high resolution mass spectrometry (HRMS) electrospray ionisation (ESI) spectrum
Location
Reference
supporting information
Petersen, Ida Nymann; Villadsen, Jonas; Hansen, Hanne Demant; Jensen, Anders A.; Lehel, Szabolcs; Gillings, Nic; Herth, Matthias M.; Knudsen, Gitte M.; Kristensen, Jesper L.
Bioorganic and Medicinal Chemistry, 2016 , vol. 24, # 21 p. 5353 - 5356 Title/Abstract Full Text Show Details
Bioactivity Pharmacological Data (1) 1 of 1
Comment (Pharmacological Data)
physiological behaviour discussed
Reference
Petersen, Ida Nymann; Villadsen, Jonas; Hansen, Hanne Demant; Jensen, Anders A.; Lehel, Szabolcs; Gillings, Nic; Herth, Matthias M.; Knudsen, Gitte M.; Kristensen, Jesper L.
Bioorganic and Medicinal Chemistry, 2016 , vol. 24, # 21 p. 5353 - 5356 Title/Abstract Full Text Show Details
Reaxys Registry Number: 2907378
Type of Substance: isocyclic Molecular Formula: C21H29NO6
Linear Structure Formula: C21H29NO6
Molecular Weight: 391.464
InChI Key: VWCKSHJDVQNDFS-UHFFFAOYSA-N
1 prep out of 1 reactions.
Identification
1
1 prep out of 1 reactions.
Identification
1
74
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
5b
Josio et al.
Heterocycles, 1978 , vol. 9, p. 1,3 Full Text Show Details
Derivative (1)
Comment (Derivative)
Reference
Hydrochlorid: F:204grad
Josio et al.
Heterocycles, 1978 , vol. 9, p. 1,3 Full Text Show Details
Reaxys Registry Number: 2910291
Type of Substance: isocyclic Molecular Formula: C21H29NO6
Linear Structure Formula: C21H29NO6
Molecular Weight: 391.464
InChI Key: QQKZVZBUTLSFDV-UHFFFAOYSA-N
75
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
5a
Josio et al.
Heterocycles, 1978 , vol. 9, p. 1,3 Full Text Show Details
Derivative (1)
Comment (Derivative)
Reference
Hydrochlorid: F:183-184grad
Josio et al.
Heterocycles, 1978 , vol. 9, p. 1,3 Full Text Show Details
Reaxys Registry Number: 26854823
CAS Registry Number: 1354632-19-1 Molecular Formula: C18H20BrNO4
Linear Structure Formula: C18H20BrNO4
Molecular Weight: 394.265
InChI Key: ZARWKXFCGDTLHE-UHFFFAOYSA-N
2 prep out of 2 reactions.
Identification Bioactivity (1)
2
76
Synthesize | Hide Details Find similar
Identification Substance Label (2) Label
Reference
1a
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
2d
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Bioactivity Pharmacological Data (1) 1 of 1
Comment (Pharmacological Data)
physiological behaviour discussed
Reference
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; BräunerOsborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 7082056
Type of Substance: isocyclic Molecular Formula: C17H19BrN2O4
Linear Structure Formula: C17H19BrN2O4
Molecular Weight: 395.253
InChI Key: OJNDNXRWOZBLRB-UHFFFAOYSA-N
77
Synthesize | Hide Details Find similar
Identification Substance Label (1)
3 prep out of 3 reactions.
Identification
1
Label
Reference
21 free base
Glennon; Dukat; El-Bermawy; Law; De los Angeles; Teitler; King; Herrick-Davis
Journal of Medicinal Chemistry, 1994 , vol. 37, # 13 p. 1929 - 1935 Title/Abstract Full Text View citing articles Show Details
Derivative (1) Derivative
Reference
[2-(4-Bromo-2,5-dimethoxy-phenyl)-ethyl]-(4-nitro-benzyl)-amine; compound with oxalic acid
Glennon; Dukat; El-Bermawy; Law; De los Angeles; Teitler; King; HerrickDavis
Journal of Medicinal Chemistry, 1994 , vol. 37, # 13 p. 1929 - 1935 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 20278658
Molecular Formula: C20H27NO5*ClH Linear Structure Formula: C20H27NO5*ClH Molecular Weight: 397.899
InChI Key: DQACOQRITWGGKP-UHFFFAOYSA-N
1 prep out of 2 reactions.
1
Reaxys Registry Number: 20278659
Molecular Formula: C20H27NO5*ClH Linear Structure Formula: C20H27NO5*ClH Molecular Weight: 397.899
InChI Key: OZGOFRMBTZOFJT-UHFFFAOYSA-N
3 prep out of 5 reactions.
Identification
2
78
Synthesize Find similar
79
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
5
Wang, Yan-Xiang; Kong, Wei-Jia; Li, Ying-Hong; Tang, Sheng; Li, Zheng; Li, Yang-Biao; Shan, Yong-Qiang; Bi, Chong-Wen; Jiang, Jian-Dong; Song, Dan-Qing
Bioorganic and Medicinal Chemistry, 2012 , vol. 20, # 22 p. 6552 - 6558 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 29006507
Molecular Formula: C20H27NO3S*ClH Linear Structure Formula: C20H27NO3S*ClH Molecular Weight: 397.966
InChI Key: OXWBOYFWLKCGEE-UHFFFAOYSA-N
80
no reactions.
Identification Bioactivity (1)
1
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
49
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Patent-Specific Data (1)
Related Markush Structure (RN)
Reference
29006495
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Bioactivity Pharmacological Data (1) 1 of 1
Comment (Pharmacological Data)
physiological behaviour discussed
Reference
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Chemical Name: 2-(2,5-dimethoxy-4-nitrophenyl)-N-(4-fluoro-2-methoxybenzyl)ethan-1amine hydrochloride Reaxys Registry Number: 30218576
Molecular Formula: C18H21FN2O5*ClH Linear Structure Formula: ClH*C18H21FN2O5
Molecular Weight: 400.834
InChI Key: LWLSEAHSAPMHGW-UHFFFAOYSA-N
81
Synthesize | Hide Details Find similar Chemical Names and Synonyms 2-(2,5-dimethoxy-4-nitrophenyl)-N-(4-fluoro-2-methoxybenzyl)ethan-1-amine hydrochloride Identification
1 prep out of 1 reactions.
Identification Spectra (3) Bioactivity (1)
1
Substance Label (1) Label
Reference
5
Petersen, Ida Nymann; Villadsen, Jonas; Hansen, Hanne Demant; Jensen, Anders A.; Lehel, Szabolcs; Gillings, Nic; Herth, Matthias M.; Knudsen, Gitte M.; Kristensen, Jesper L.
Bioorganic and Medicinal Chemistry, 2016 , vol. 24, # 21 p. 5353 - 5356 Title/Abstract Full Text Show Details
Spectra NMR Spectroscopy (2)
Description (NMR Spectroscopy)
Temperature (NMR Spectroscopy)
Frequency (NMR Spectroscopy)
dimethylsulfoxided6
25 °C
dimethylsulfoxided6
Nucleus (NMR Spectroscopy)
Coupling Nuclei
Solvents (NMR Spectroscopy)
Chemical shifts Spectrum
1H
Chemical shifts Spectrum
13C
19F
Location
Reference
400 MHz
supporting information
Petersen, Ida Nymann; Villadsen, Jonas; Hansen, Hanne Demant; Jensen, Anders A.; Lehel, Szabolcs; Gillings, Nic; Herth, Matthias M.; Knudsen, Gitte M.; Kristensen, Jesper L.
Bioorganic and Medicinal Chemistry, 2016 , vol. 24, # 21 p. 5353 - 5356 Title/Abstract Full Text Show Details
100 MHz
supporting information
Petersen, Ida Nymann; Villadsen, Jonas; Hansen, Hanne Demant; Jensen, Anders A.; Lehel, Szabolcs; Gillings, Nic; Herth, Matthias M.; Knudsen, Gitte M.; Kristensen, Jesper L.
Bioorganic and Medicinal Chemistry, 2016 , vol. 24, # 21 p. 5353 - 5356 Title/Abstract Full Text Show Details
Mass Spectrometry (1) Description (Mass Spectrometry) high resolution mass spectrometry (HRMS) electrospray ionisation (ESI) spectrum
Location
Reference
supporting information
Petersen, Ida Nymann; Villadsen, Jonas; Hansen, Hanne Demant; Jensen, Anders A.; Lehel, Szabolcs; Gillings, Nic; Herth, Matthias M.; Knudsen, Gitte M.; Kristensen, Jesper L.
Bioorganic and Medicinal Chemistry, 2016 , vol. 24, # 21 p. 5353 - 5356 Title/Abstract Full Text Show Details
Bioactivity Pharmacological Data (1) 1 of 1
Comment (Pharmacological Data)
physiological behaviour discussed
Reference
Petersen, Ida Nymann; Villadsen, Jonas; Hansen, Hanne Demant; Jensen, Anders A.; Lehel, Szabolcs; Gillings, Nic; Herth, Matthias M.; Knudsen, Gitte M.; Kristensen, Jesper L.
Bioorganic and Medicinal Chemistry, 2016 , vol. 24, # 21 p. 5353 - 5356 Title/Abstract Full Text Show Details
Chemical Name: 3-((4-bromo-2,5-dimethoxyphenethylamino)methyl)phenol hydrochloride Reaxys Registry Number: 28221637
Molecular Formula: C17H20BrNO3*ClH Linear Structure Formula: C17H20BrNO3*ClH Molecular Weight: 402.716
InChI Key: HIRFSYSJPGPRQZ-UHFFFAOYSA-N
82
Synthesize | Hide Details Find similar
2 prep out of 2 reactions.
Identification Physical Data (2) Spectra (2) Bioactivity (2)
1
Chemical Names and Synonyms 3-((4-bromo-2,5-dimethoxyphenethylamino)methyl)phenol hydrochloride Identification Substance Label (1) Label
Reference
1u
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Physical Data Melting Point (1) Melting Point 223 °C
Location
Reference
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Crystal Property Description (1) Colour & Other Properties white
Location
Reference
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; BräunerOsborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Spectra NMR Spectroscopy (2) Description (NMR Spectroscopy)
Nucleus (NMR Spectroscopy)
Solvents (NMR Spectroscopy)
Chemical shifts
1H
dimethylsulfoxided6
Chemical shifts
13C
dimethylsulfoxided6
Frequency (NMR Spectroscopy)
Location
Reference
300 MHz
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
75 MHz
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Bioactivity Pharmacological Data (2) 1 of 2
2 of 2
Comment (Pharmacological Data)
Bioactivities present
Reference
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; BräunerOsborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Comment (Pharmacological Data)
physiological behaviour discussed
Reference
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; BräunerOsborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937
Title/Abstract Full Text View citing articles Show Details
Chemical Name: 3-((4-bromo-2,5-dimethoxyphenethylamino)methyl)pyridin-2(1H)-one hydrochloride Reaxys Registry Number: 28221626
Molecular Formula: C16H19BrN2O3*ClH Linear Structure Formula: C16H19BrN2O3*ClH Molecular Weight: 403.703
InChI Key: SNLZRFNYZIQHTK-UHFFFAOYSA-N
83
4 prep out of 4 reactions.
Identification Physical Data (2) Spectra (2) Bioactivity (2)
1
Synthesize | Hide Details Find similar Chemical Names and Synonyms 3-((4-bromo-2,5-dimethoxyphenethylamino)methyl)pyridin-2(1H)-one hydrochloride Identification Substance Label (1) Label
Reference
1i
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Physical Data Melting Point (1) Melting Point
Location
Reference
186 188 °C
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Crystal Property Description (1) Colour & Other Properties white
Location
Reference
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; BräunerOsborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Spectra NMR Spectroscopy (2) Description (NMR Spectroscopy)
Nucleus (NMR Spectroscopy)
Solvents (NMR Spectroscopy)
Chemical shifts
1H
dimethylsulfoxided6
Chemical shifts
13C
dimethylsulfoxided6
Frequency (NMR Spectroscopy)
Location
Reference
300 MHz
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
75 MHz
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937
Title/Abstract Full Text View citing articles Show Details
Bioactivity Pharmacological Data (2) 1 of 2
2 of 2
Comment (Pharmacological Data)
Bioactivities present
Reference
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; BräunerOsborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Comment (Pharmacological Data)
physiological behaviour discussed
Reference
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; BräunerOsborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 29006508
Molecular Formula: C21H29NO3S*ClH Linear Structure Formula: C21H29NO3S*ClH Molecular Weight: 411.993
InChI Key: JJPMHWMYUDTAOS-UHFFFAOYSA-N
no reactions.
84
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
80
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Patent-Specific Data (1)
Related Markush Structure (RN)
Reference
29006495
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Bioactivity Pharmacological Data (1) 1 of 1
Comment (Pharmacological Data)
physiological behaviour discussed
Reference
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Identification Bioactivity (1)
1
Reaxys Registry Number: 29006511
Molecular Formula: C21H29NO3S*ClH Linear Structure Formula: C21H29NO3S*ClH Molecular Weight: 411.993
InChI Key: DGIBHQDTSDCBTC-UHFFFAOYSA-N
no reactions.
Identification Bioactivity (1)
1
Identification Spectra (2) Bioactivity (2)
1
85
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
55
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Patent-Specific Data (1)
Related Markush Structure (RN)
Reference
29006495
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Bioactivity Pharmacological Data (1) 1 of 1
Comment (Pharmacological Data)
physiological behaviour discussed
Reference
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Chemical Name: FECIMBI-36 Reaxys Registry Number: 28523019
Molecular Formula: C19H23BrFNO3
Linear Structure Formula: C19H23BrFNO3
Molecular Weight: 412.299
InChI Key: GGSQVEFCGQWMKV-UHFFFAOYSA-N
86
Synthesize | Hide Details Find similar Chemical Names and Synonyms FECIMBI-36, 2-(4-bromo-2,5-dimethoxyphenyl)-N-(2-(2-fluoroethoxy)benzyl)ethanamine
2 prep out of 2 reactions.
Identification Substance Label (1) Label
Reference
1
Prabhakaran, Jaya; Underwood, Mark D.; Kumar, J.S. Dileep; Simpson, Norman R.; Kassir, Suham A.; Bakalian, Mihran J.; Mann, J. John; Arango, Victoria
Bioorganic and Medicinal Chemistry Letters, 2015 , vol. 25, # 18 art. no. 22923, p. 3933 - 3936 Title/Abstract Full Text View citing articles Show Details
Spectra NMR Spectroscopy (1)
Description (NMR Spectroscopy)
Nucleus (NMR Spectroscopy)
Coupling Nuclei
Solvents (NMR Spectroscopy)
Frequency (NMR Spectroscopy)
Chemical shifts
1H
1H
chloroform-d1
300 MHz
Reference Prabhakaran, Jaya; Underwood, Mark D.; Kumar, J.S. Dileep; Simpson, Norman R.; Kassir, Suham A.; Bakalian, Mihran J.; Mann, J. John; Arango, Victoria
Bioorganic and Medicinal Chemistry Letters, 2015 , vol. 25, # 18 art. no. 22923, p. 3933 - 3936 Title/Abstract Full Text View citing articles Show Details
Mass Spectrometry (1) Description (Mass Spectrometry) high resolution mass spectrometry (HRMS) spectrum
Reference Prabhakaran, Jaya; Underwood, Mark D.; Kumar, J.S. Dileep; Simpson, Norman R.; Kassir, Suham A.; Bakalian, Mihran J.; Mann, J. John; Arango, Victoria
Bioorganic and Medicinal Chemistry Letters, 2015 , vol. 25, # 18 art. no. 22923, p. 3933 - 3936 Title/Abstract Full Text View citing articles Show Details
Bioactivity Pharmacological Data (2) 1 of 2
2 of 2
Comment (Pharmacological Data)
Bioactivities present
Reference
Prabhakaran, Jaya; Underwood, Mark D.; Kumar, J.S. Dileep; Simpson, Norman R.; Kassir, Suham A.; Bakalian, Mihran J.; Mann, J. John; Arango, Victoria
Bioorganic and Medicinal Chemistry Letters, 2015 , vol. 25, # 18 art. no. 22923, p. 3933 - 3936 Title/Abstract Full Text View citing articles Show Details
Comment (Pharmacological Data)
physiological behaviour discussed
Reference
Prabhakaran, Jaya; Underwood, Mark D.; Kumar, J.S. Dileep; Simpson, Norman R.; Kassir, Suham A.; Bakalian, Mihran J.; Mann, J. John; Arango, Victoria
Bioorganic and Medicinal Chemistry Letters, 2015 , vol. 25, # 18 art. no. 22923, p. 3933 - 3936 Title/Abstract Full Text View citing articles Show Details
Chemical Name: 5-(4-{[2-(4-hydroxy-3,5-dimethoxy-phenyl)ethylamino]-methyl}phenyl)furan-2-carboxylic acid hydroxyamide Reaxys Registry Number: 12283413
Molecular Formula: C22H24N2O6
Linear Structure Formula: C22H24N2O6
Molecular Weight: 412.442
InChI Key: WRQMKSXGLWUFMB-UHFFFAOYSA-N
87
Synthesize | Hide Details Find similar
1 prep out of 1 reactions.
Identification Spectra (1) Bioactivity (1)
1
Chemical Names and Synonyms 5-(4-{[2-(4-hydroxy-3,5-dimethoxy-phenyl)ethylamino]-methyl}phenyl)-furan-2-carboxylic acid hydroxyamide Identification Substance Label (1) Label
Reference
L20
S*BIO PTE LTD
Patent: WO2005/40161 A1, 2005 ; Title/Abstract Full Text Show Details
Patent-Specific Data (1) Related Markush Structure (RN)
Reference
19844835
S*BIO PTE LTD
Patent: WO2005/40161 A1, 2005 ; Title/Abstract Full Text Show Details
Spectra Mass Spectrometry (1) Description (Mass Spectrometry)
Comment (Mass Spectrometry)
Reference
LCMS (Liquid chromatography mass spectrometry)
Molecular peak
S*BIO PTE LTD
Patent: WO2005/40161 A1, 2005 ; Title/Abstract Full Text Show Details
Bioactivity Pharmacological Data (1) 1 of 1
Comment (Pharmacological Data)
Bioactivities present
Reference
S*BIO PTE LTD
Patent: WO2005/40161 A1, 2005 ; Title/Abstract Full Text Show Details
Reaxys Registry Number: 10574497
Type of Substance: isocyclic Molecular Formula: C17H20INO3
Linear Structure Formula: C17H20INO3
Molecular Weight: 413.255
InChI Key: FEUZHYRXGQTBRO-UHFFFAOYSA-N
3 prep out of 3 reactions.
Identification Bioactivity (1)
88
Synthesize | Hide Details Find similar
Identification Substance Label (2) Label
Reference
1b
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
3
Nichols, David E.; Frescas, Stewart P.; Chemel, Benjamin R.; Rehder, Kenneth S.; Zhong, Desong; Lewin, Anita H.
Bioorganic and Medicinal Chemistry, 2008 , vol. 16, # 11 p. 6116 - 6123 Title/Abstract Full Text View citing articles Show Details
14a
Bioactivity Pharmacological Data (1) 1 of 1
Comment (Pharmacological Data)
Bioactivities present
Reference
Nichols, David E.; Frescas, Stewart P.; Chemel, Benjamin R.; Rehder, Kenneth S.; Zhong, Desong; Lewin, Anita H.
Bioorganic and Medicinal Chemistry, 2008 , vol. 16, # 11 p. 6116 - 6123 Title/Abstract Full Text View citing articles Show Details
Blaazer, Antoni R.; Smid, Pieter; Kruse, Chris G.
ChemMedChem, 2008 , vol. 3, # 9 p. 1299 - 1309 Title/Abstract Full Text View citing articles Show Details
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 10574498
Type of Substance: isocyclic Molecular Formula: C17H19FINO2
Linear Structure Formula: C17H19FINO2
Molecular Weight: 415.246
InChI Key: LPBKNBHMWRBPHT-UHFFFAOYSA-N
2 prep out of 2 reactions.
Identification
1
89
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
1c
Hansen, Martin; Phonekeo, Karina; Paine, James S.; Leth-Petersen, Sebastian; Begtrup, Mikael; Braeuner-Osborne, Hans; Kristensen, Jesper L.
ACS Chemical Neuroscience, 2014 , vol. 5, # 3 p. 243 - 249 Title/Abstract Full Text View citing articles Show Details
Chemical Name: 2-(4-bromo-2,5-dimethoxyphenyl)-N-(3-methoxybenzyl)ethanamine hydrochloride Reaxys Registry Number: 28221636
Molecular Formula: C18H22BrNO3*ClH Linear Structure Formula: C18H22BrNO3*ClH Molecular Weight: 416.743
InChI Key: PJGABHGBTSZVAZ-UHFFFAOYSA-N
90
Synthesize | Hide Details Find similar Chemical Names and Synonyms 2-(4-bromo-2,5-dimethoxyphenyl)-N-(3-methoxybenzyl)ethanamine hydrochloride
2 prep out of 2 reactions.
Identification Physical Data (2) Spectra (2) Bioactivity (2)
1
Identification Substance Label (1) Label
Reference
1t
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Physical Data Melting Point (1) Melting Point 157 °C
Location
Reference
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Crystal Property Description (1) Colour & Other Properties colourless
Location
Reference
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; BräunerOsborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Spectra NMR Spectroscopy (2) Description (NMR Spectroscopy)
Nucleus (NMR Spectroscopy)
Solvents (NMR Spectroscopy)
Chemical shifts
1H
dimethylsulfoxided6
Chemical shifts
13C
dimethylsulfoxided6
Frequency (NMR Spectroscopy)
Location
Reference
300 MHz
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
75 MHz
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Bioactivity Pharmacological Data (2) 1 of 2
2 of 2
Comment (Pharmacological Data)
Bioactivities present
Reference
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; BräunerOsborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Comment (Pharmacological Data)
physiological behaviour discussed
Reference
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; BräunerOsborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Chemical Name:
no reactions.
Identification
2
Bioactivity (2)
Cimbi-36 Reaxys Registry Number: 29006501
Molecular Formula: C18H22BrNO3*ClH Linear Structure Formula: C18H22BrNO3*ClH Molecular Weight: 416.743
InChI Key: HUHVUTZPPOFALF-UHFFFAOYSA-N
91
Synthesize | Hide Details Find similar Chemical Names and Synonyms Cimbi-36 Identification Substance Label (2) Label
Reference
1
Petersen, Ida Nymann; Villadsen, Jonas; Hansen, Hanne Demant; Jensen, Anders A.; Lehel, Szabolcs; Gillings, Nic; Herth, Matthias M.; Knudsen, Gitte M.; Kristensen, Jesper L.
Bioorganic and Medicinal Chemistry, 2016 , vol. 24, # 21 p. 5353 - 5356 Title/Abstract Full Text Show Details
7
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Patent-Specific Data (1)
Related Markush Structure (RN)
Reference
29006495
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Bioactivity Pharmacological Data (2) 1 of 2
2 of 2
Comment (Pharmacological Data)
physiological behaviour discussed
Reference
Petersen, Ida Nymann; Villadsen, Jonas; Hansen, Hanne Demant; Jensen, Anders A.; Lehel, Szabolcs; Gillings, Nic; Herth, Matthias M.; Knudsen, Gitte M.; Kristensen, Jesper L.
Bioorganic and Medicinal Chemistry, 2016 , vol. 24, # 21 p. 5353 - 5356 Title/Abstract Full Text Show Details
Comment (Pharmacological Data)
physiological behaviour discussed
Reference
Randox Laboratories Ltd.; Benchik, Elouard; Fitzgerald, Peter; Lowry, Philip; McConnell, Ivan
Patent: EP2950104 A1, 2015 ; Title/Abstract Full Text Show Details
Reaxys Registry Number: 2786642
Type of Substance: isocyclic Molecular Formula: C27H31NO3
Linear Structure Formula: C27H31NO3
Molecular Weight: 417.548
InChI Key: JGSKOTHWQWNLCX-UHFFFAOYSA-N
1 prep out of 1 reactions.
Physical Data (1)
1
92
Synthesize | Hide Details Find similar
Physical Data Melting Point (1) Melting Point
Reference
194 °C
Hexachimie
Patent: FR2328457 , 1977 ; Chem.Abstr., vol. 88, # 74105 Full Text Show Details
Chemical Name: 2-(4-bromo-2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)ethanamine dihydrochloride Reaxys Registry Number: 28221628
Molecular Formula: C16H19BrN2O2*2ClH Linear Structure Formula: C16H19BrN2O2*2ClH Molecular Weight: 424.165
InChI Key: FJKLZPINVOCJTP-UHFFFAOYSA-N
93
2 prep out of 2 reactions.
Identification Physical Data (2) Spectra (2) Bioactivity (2)
1
Synthesize | Hide Details Find similar Chemical Names and Synonyms 2-(4-bromo-2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)ethanamine dihydrochloride Identification Substance Label (1) Label
Reference
1k
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Physical Data Melting Point (1) Melting Point
Location
Reference
187 189 °C
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Crystal Property Description (1) Colour & Other Properties colourless
Location
Reference
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; BräunerOsborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Spectra NMR Spectroscopy (2) Description (NMR Spectroscopy)
Nucleus (NMR Spectroscopy)
Solvents (NMR Spectroscopy)
Chemical shifts
1H
dimethylsulfoxided6
Chemical shifts
13C
dimethylsulfoxided6
Frequency (NMR Spectroscopy)
Location
Reference
300 MHz
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
75 MHz
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Bioactivity Pharmacological Data (2) 1 of 2
2 of 2
Comment (Pharmacological Data)
Bioactivities present
Reference
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; BräunerOsborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Comment (Pharmacological Data)
physiological behaviour discussed
Reference
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; BräunerOsborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Chemical Name: 2-(4-bromo-2,5-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)ethanamine dihydrochloride Reaxys Registry Number: 28221629
Molecular Formula: C16H19BrN2O2*2ClH Linear Structure Formula: C16H19BrN2O2*2ClH Molecular Weight: 424.165
InChI Key: RECAGUBAWBFNQK-UHFFFAOYSA-N
94
Synthesize | Hide Details Find similar Chemical Names and Synonyms 2-(4-bromo-2,5-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)ethanamine dihydrochloride Identification
2 prep out of 2 reactions.
Identification Physical Data (2) Spectra (2) Bioactivity (2)
1
Substance Label (1) Label
Reference
1l
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Physical Data Melting Point (1) Melting Point
Location
Reference
207 210 °C
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Crystal Property Description (1) Colour & Other Properties white
Location
Reference
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; BräunerOsborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Spectra NMR Spectroscopy (2) Description (NMR Spectroscopy)
Nucleus (NMR Spectroscopy)
Solvents (NMR Spectroscopy)
Chemical shifts
1H
dimethylsulfoxided6
Chemical shifts
13C
dimethylsulfoxided6
Frequency (NMR Spectroscopy)
Location
Reference
300 MHz
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
75 MHz
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Bioactivity Pharmacological Data (2) 1 of 2
2 of 2
Comment (Pharmacological Data)
Bioactivities present
Reference
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; BräunerOsborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Comment (Pharmacological Data)
physiological behaviour discussed
Reference
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; BräunerOsborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Chemical Name: 2-(4-bromo-2,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)ethanamine dihydrochloride
2 prep out of 2 reactions.
Identification Physical Data (2) Spectra (2)
1
Reaxys Registry Number: 28221630
Molecular Formula: C16H19BrN2O2*2ClH Linear Structure Formula: C16H19BrN2O2*2ClH Molecular Weight: 424.165
InChI Key: AUUSNVDBOLWYEZ-UHFFFAOYSA-N
95
Bioactivity (2)
Synthesize | Hide Details Find similar Chemical Names and Synonyms 2-(4-bromo-2,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)ethanamine dihydrochloride Identification Substance Label (1) Label
Reference
1m
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Physical Data Melting Point (1) Melting Point 227 °C
Location
Comment (Melting Point)
supporting information
with decomposition
Reference Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Crystal Property Description (1) Colour & Other Properties white
Location
Reference
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; BräunerOsborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Spectra NMR Spectroscopy (2) Description (NMR Spectroscopy)
Nucleus (NMR Spectroscopy)
Solvents (NMR Spectroscopy)
Chemical shifts
1H
dimethylsulfoxided6
Chemical shifts
13C
dimethylsulfoxided6
Frequency (NMR Spectroscopy)
Location
Reference
300 MHz
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
75 MHz
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Bioactivity Pharmacological Data (2) 1 of 2
2 of 2
Comment (Pharmacological Data)
Bioactivities present
Reference
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; BräunerOsborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Comment (Pharmacological Data)
physiological behaviour discussed
Reference
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; BräunerOsborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Chemical Name: N-((1H-indol-7-yl)methyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine hydrochloride Reaxys Registry Number: 28221625
Molecular Formula: C19H21BrN2O2*ClH Linear Structure Formula: C19H21BrN2O2*ClH Molecular Weight: 425.753
InChI Key: MYUHSDAQDWMDCP-UHFFFAOYSA-N
2 prep out of 2 reactions.
Identification Physical Data (2) Spectra (2) Bioactivity (2)
1
96
Synthesize | Hide Details Find similar Chemical Names and Synonyms N-((1H-indol-7-yl)methyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine hydrochloride Identification Substance Label (1) Label
Reference
1h
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Physical Data Melting Point (1) Melting Point
Location
Reference
228 229 °C
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Crystal Property Description (1) Colour & Other Properties pink
Location
Reference
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; BräunerOsborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Spectra NMR Spectroscopy (2) Description (NMR Spectroscopy)
Nucleus (NMR Spectroscopy)
Solvents (NMR Spectroscopy)
Chemical shifts
1H
dimethylsulfoxided6
Chemical shifts
13C
dimethylsulfoxided6
Frequency (NMR Spectroscopy)
Location
Reference
300 MHz
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
75 MHz
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Bioactivity Pharmacological Data (2) 1 of 2
2 of 2
Comment (Pharmacological Data)
Bioactivities present
Reference
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; BräunerOsborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Comment (Pharmacological Data)
physiological behaviour discussed
Reference
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; BräunerOsborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Chemical Name: N-(benzofuran-7-ylmethyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine hydrochloride Reaxys Registry Number: 28221619
Molecular Formula: C19H20BrNO3*ClH Linear Structure Formula: C19H20BrNO3*ClH Molecular Weight: 426.738
InChI Key: MGTAYUZQMMLEPM-UHFFFAOYSA-N
97
8 prep out of 8 reactions.
Identification Physical Data (2) Spectra (2) Bioactivity (2)
Synthesize | Hide Details Find similar Chemical Names and Synonyms N-(benzofuran-7-ylmethyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine hydrochloride Identification Substance Label (1) Label
Reference
1b
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
1
Physical Data Melting Point (1) Melting Point
Location
Reference
200 202 °C
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Crystal Property Description (1) Colour & Other Properties colourless
Location
Reference
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; BräunerOsborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Spectra NMR Spectroscopy (2) Description (NMR Spectroscopy)
Nucleus (NMR Spectroscopy)
Solvents (NMR Spectroscopy)
Chemical shifts
1H
dimethylsulfoxided6
Chemical shifts
13C
dimethylsulfoxided6
Frequency (NMR Spectroscopy)
Location
Reference
300 MHz
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
75 MHz
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Bioactivity Pharmacological Data (2) 1 of 2
2 of 2
Comment (Pharmacological Data)
Bioactivities present
Reference
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; BräunerOsborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Comment (Pharmacological Data)
physiological behaviour discussed
Reference
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; BräunerOsborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Chemical Name: N-((1H-benzo[d]imidazol-7-yl)methyl)-2-(4-bromo-2,5dimethoxyphenyl)ethanamine hydrochloride
98
Reaxys Registry Number: 28221623
Molecular Formula: C18H20BrN3O2*ClH Linear Structure Formula: C18H20BrN3O2*ClH Molecular Weight: 426.741
InChI Key: QZYPBRQOJPLOQK-UHFFFAOYSA-N
9 prep out of 9 reactions.
Identification Physical Data (2) Spectra (2) Bioactivity (2)
1
Synthesize | Hide Details Find similar Chemical Names and Synonyms N-((1H-benzo[d]imidazol-7-yl)methyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine hydrochloride Identification Substance Label (1) Label
Reference
1f
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Physical Data Melting Point (1) Melting Point
Location
Reference
256 258 °C
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Crystal Property Description (1) Colour & Other Properties colourless
Location
Reference
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; BräunerOsborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Spectra NMR Spectroscopy (2) Description (NMR Spectroscopy)
Nucleus (NMR Spectroscopy)
Solvents (NMR Spectroscopy)
Chemical shifts
1H
dimethylsulfoxided6
Chemical shifts
13C
dimethylsulfoxided6
Frequency (NMR Spectroscopy)
Location
Reference
300 MHz
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
75 MHz
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Bioactivity Pharmacological Data (2) 1 of 2
Comment (Pharmacological Data)
Bioactivities present
Reference
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; BräunerOsborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
2 of 2
Comment (Pharmacological Data)
physiological behaviour discussed
Reference
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; BräunerOsborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Chemical Name: N-((1H-indazol-7-yl)methyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine hydrochloride Reaxys Registry Number: 28221624
Molecular Formula: C18H20BrN3O2*ClH Linear Structure Formula: C18H20BrN3O2*ClH Molecular Weight: 426.741
InChI Key: UOEQDBSLDDUNRD-UHFFFAOYSA-N
99
9 prep out of 9 reactions.
Identification Physical Data (2) Spectra (2) Bioactivity (2)
1
Synthesize | Hide Details Find similar Chemical Names and Synonyms N-((1H-indazol-7-yl)methyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine hydrochloride Identification Substance Label (1) Label
Reference
1g
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Physical Data Melting Point (1) Melting Point
Location
Reference
207 209 °C
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Crystal Property Description (1) Colour & Other Properties colourless
Location
Reference
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; BräunerOsborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Spectra NMR Spectroscopy (2) Description (NMR Spectroscopy)
Nucleus (NMR Spectroscopy)
Solvents (NMR Spectroscopy)
Chemical shifts
1H
dimethylsulfoxided6
Frequency (NMR Spectroscopy) 300 MHz
Location
Reference
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937
Title/Abstract Full Text View citing articles Show Details
Chemical shifts
13C
dimethylsulfoxided6
75 MHz
supporting information
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; Bräuner-Osborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Bioactivity Pharmacological Data (2) 1 of 2
2 of 2
Comment (Pharmacological Data)
Bioactivities present
Reference
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; BräunerOsborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
Comment (Pharmacological Data)
physiological behaviour discussed
Reference
Hansen, Martin; Jacobsen, Stine Engesgaard; Plunkett, Shane; Liebscher, Gudrun Eckhard; McCorvy, John D.; BräunerOsborne, Hans; Kristensen, Jesper Langgaard
Bioorganic and Medicinal Chemistry, 2015 , vol. 23, # 14 p. 3933 - 3937 Title/Abstract Full Text View citing articles Show Details
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