(1S)-1-(3-bromophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]ethanamine

C16H17BrFNO — CID 81382171

IUPAC(1S)-1-(3-bromophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]ethanamine
SMILESCOc1ccc(CN[C@@H](C)c2cccc(Br)c2)cc1F
InChIInChI=1S/C16H17BrFNO/c1-11(13-4-3-5-14(17)9-13)19-10-12-6-7-16(20-2)15(18)8-12/h3-9,11,19H,10H2,1-2H3/t11-/m0/s1
InChIKeySRKCKJMEHITSJK-NSHDSACASA-N
MW338.22 g/mol
LogP4.45
Rot. Bonds5

About (1S)-1-(3-bromophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]ethanamine

(1S)-1-(3-bromophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]ethanamine (PubChem CID 81382171) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is (1S)-1-(3-bromophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-bromophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]ethanamine
PubChem CID81382171
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC Name(1S)-1-(3-bromophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]ethanamine
SMILESCOc1ccc(CN[C@@H](C)c2cccc(Br)c2)cc1F
InChIInChI=1S/C16H17BrFNO/c1-11(13-4-3-5-14(17)9-13)19-10-12-6-7-16(20-2)15(18)8-12/h3-9,11,19H,10H2,1-2H3/t11-/m0/s1
InChIKeySRKCKJMEHITSJK-NSHDSACASA-N
XLogP4.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-phenylethanamine
CID 55257635
(1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-bromophenyl)ethanamine
CID 81437241
N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 81431633
2-bromo-4-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]phenol
CID 60669278
(1R)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81437346
(1R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 81379771
1-(3-fluorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine
CID 43233112
(1R)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376213
N-[(3-bromophenyl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine
CID 115655771
(1S)-1-(3-bromophenyl)-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine
CID 81382162
(1R)-N-[(3,4-difluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376127
5-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenol
CID 28682658

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]ethanamine?
The IUPAC name of (1S)-1-(3-bromophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]ethanamine (CID 81382171) is (1S)-1-(3-bromophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(3-bromophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(3-bromophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]ethanamine is COc1ccc(CN[C@@H](C)c2cccc(Br)c2)cc1F.
What is the InChIKey of (1S)-1-(3-bromophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]ethanamine?
The InChIKey is SRKCKJMEHITSJK-NSHDSACASA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-11(13-4-3-5-14(17)9-13)19-10-12-6-7-16(20-2)15(18)8-12/h3-9,11,19H,10H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-(3-bromophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]ethanamine?
(1S)-1-(3-bromophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]ethanamine has a molecular weight of 338.22 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 81382171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).