1-(3-bromo-4-methoxyphenyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]ethanamine

C17H19BrClNO — CID 81374017

IUPAC1-(3-bromo-4-methoxyphenyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]ethanamine
SMILESCOc1ccc(C(C)N[C@@H](C)c2ccccc2Cl)cc1Br
InChIInChI=1S/C17H19BrClNO/c1-11(13-8-9-17(21-3)15(18)10-13)20-12(2)14-6-4-5-7-16(14)19/h4-12,20H,1-3H3/t11?,12-/m0/s1
InChIKeyXJWFDMGUOJEXHU-KIYNQFGBSA-N
MW368.70 g/mol
LogP5.52
Rot. Bonds5

About 1-(3-bromo-4-methoxyphenyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]ethanamine

1-(3-bromo-4-methoxyphenyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]ethanamine (PubChem CID 81374017) has the molecular formula C17H19BrClNO and a molecular weight of 368.70 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]ethanamine
PubChem CID81374017
Molecular FormulaC17H19BrClNO
Molecular Weight368.70 g/mol
Exact Mass367.03
IUPAC Name1-(3-bromo-4-methoxyphenyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]ethanamine
SMILESCOc1ccc(C(C)N[C@@H](C)c2ccccc2Cl)cc1Br
InChIInChI=1S/C17H19BrClNO/c1-11(13-8-9-17(21-3)15(18)10-13)20-12(2)14-6-4-5-7-16(14)19/h4-12,20H,1-3H3/t11?,12-/m0/s1
InChIKeyXJWFDMGUOJEXHU-KIYNQFGBSA-N
XLogP5.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.70
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-(4-bromophenyl)ethanamine
CID 81355700
(1S)-1-(2-chlorophenyl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]ethanamine
CID 81374122
1-(3,4-dichlorophenyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]ethanamine
CID 81388533
(1R)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81350501
N-[1-(3-bromo-4-methoxyphenyl)ethyl]but-3-yn-2-amine
CID 114415474
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chlorobenzenesulfonamide
CID 46445215
1-(3-bromo-4-methoxyphenyl)-N-[(1R)-1-thiophen-2-ylethyl]ethanamine
CID 81399004
1-(3-chloro-4-fluorophenyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]ethanamine
CID 81388525
1-(3-bromo-4-methoxyphenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine
CID 81407566
4-[1-[[(1R)-1-(2-bromophenyl)ethyl]amino]ethyl]-2-methoxyphenol
CID 81378019
(1R)-1-(4-chlorophenyl)-N-[1-(2-chlorophenyl)ethyl]ethanamine
CID 81355519
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3,3-dimethylbutan-2-amine
CID 104827887

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]ethanamine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]ethanamine (CID 81374017) is 1-(3-bromo-4-methoxyphenyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]ethanamine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]ethanamine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]ethanamine is COc1ccc(C(C)N[C@@H](C)c2ccccc2Cl)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]ethanamine?
The InChIKey is XJWFDMGUOJEXHU-KIYNQFGBSA-N. The full InChI is InChI=1S/C17H19BrClNO/c1-11(13-8-9-17(21-3)15(18)10-13)20-12(2)14-6-4-5-7-16(14)19/h4-12,20H,1-3H3/t11?,12-/m0/s1.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]ethanamine?
1-(3-bromo-4-methoxyphenyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]ethanamine has a molecular weight of 368.70 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]ethanamine is sourced from PubChem (CID 81374017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).