(1S)-1-(2-bromophenyl)-N-[(5-chloro-2-methoxyphenyl)methyl]ethanamine

C16H17BrClNO — CID 81383552

IUPAC(1S)-1-(2-bromophenyl)-N-[(5-chloro-2-methoxyphenyl)methyl]ethanamine
SMILESCOc1ccc(Cl)cc1CN[C@@H](C)c1ccccc1Br
InChIInChI=1S/C16H17BrClNO/c1-11(14-5-3-4-6-15(14)17)19-10-12-9-13(18)7-8-16(12)20-2/h3-9,11,19H,10H2,1-2H3/t11-/m0/s1
InChIKeyRHSPKXQSOVEUTP-NSHDSACASA-N
MW354.68 g/mol
LogP4.96
Rot. Bonds5

About (1S)-1-(2-bromophenyl)-N-[(5-chloro-2-methoxyphenyl)methyl]ethanamine

(1S)-1-(2-bromophenyl)-N-[(5-chloro-2-methoxyphenyl)methyl]ethanamine (PubChem CID 81383552) has the molecular formula C16H17BrClNO and a molecular weight of 354.68 g/mol. Its IUPAC name is (1S)-1-(2-bromophenyl)-N-[(5-chloro-2-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(2-bromophenyl)-N-[(5-chloro-2-methoxyphenyl)methyl]ethanamine
PubChem CID81383552
Molecular FormulaC16H17BrClNO
Molecular Weight354.68 g/mol
Exact Mass353.02
IUPAC Name(1S)-1-(2-bromophenyl)-N-[(5-chloro-2-methoxyphenyl)methyl]ethanamine
SMILESCOc1ccc(Cl)cc1CN[C@@H](C)c1ccccc1Br
InChIInChI=1S/C16H17BrClNO/c1-11(14-5-3-4-6-15(14)17)19-10-12-9-13(18)7-8-16(12)20-2/h3-9,11,19H,10H2,1-2H3/t11-/m0/s1
InChIKeyRHSPKXQSOVEUTP-NSHDSACASA-N
XLogP4.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.68
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(2-bromophenyl)-N-[(2-methoxy-5-methylphenyl)methyl]ethanamine
CID 81383795
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2-chlorophenyl)ethanamine
CID 43217091
1-(2-chlorophenyl)-N-[(2,5-dimethoxyphenyl)methyl]ethanamine
CID 43080290
(1R)-1-(2-bromophenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 30615952
5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]-2-methoxyphenol
CID 51675565
(1S)-1-(2-bromophenyl)-N-[(3,5-dichlorophenyl)methyl]ethanamine
CID 81382922
N-[(2-bromo-5-chlorophenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 66159340
(1R)-N-[(5-chloro-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81368416
2-[(2-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]-4-chloro-1-methoxybenzene
CID 50999166
2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-5-methoxyphenol
CID 81379403
2-(1-chloroethyl)-N-[(5-chloro-2-methoxyphenyl)methyl]aniline
CID 65029811
1-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 43177778

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-bromophenyl)-N-[(5-chloro-2-methoxyphenyl)methyl]ethanamine?
The IUPAC name of (1S)-1-(2-bromophenyl)-N-[(5-chloro-2-methoxyphenyl)methyl]ethanamine (CID 81383552) is (1S)-1-(2-bromophenyl)-N-[(5-chloro-2-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(2-bromophenyl)-N-[(5-chloro-2-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(2-bromophenyl)-N-[(5-chloro-2-methoxyphenyl)methyl]ethanamine is COc1ccc(Cl)cc1CN[C@@H](C)c1ccccc1Br.
What is the InChIKey of (1S)-1-(2-bromophenyl)-N-[(5-chloro-2-methoxyphenyl)methyl]ethanamine?
The InChIKey is RHSPKXQSOVEUTP-NSHDSACASA-N. The full InChI is InChI=1S/C16H17BrClNO/c1-11(14-5-3-4-6-15(14)17)19-10-12-9-13(18)7-8-16(12)20-2/h3-9,11,19H,10H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-(2-bromophenyl)-N-[(5-chloro-2-methoxyphenyl)methyl]ethanamine?
(1S)-1-(2-bromophenyl)-N-[(5-chloro-2-methoxyphenyl)methyl]ethanamine has a molecular weight of 354.68 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-bromophenyl)-N-[(5-chloro-2-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 81383552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).