1-(3-bromo-4-methoxyphenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine

C16H19BrN2O — CID 81407566

IUPAC1-(3-bromo-4-methoxyphenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine
SMILESCOc1ccc(C(C)N[C@H](C)c2cccnc2)cc1Br
InChIInChI=1S/C16H19BrN2O/c1-11(13-6-7-16(20-3)15(17)9-13)19-12(2)14-5-4-8-18-10-14/h4-12,19H,1-3H3/t11?,12-/m1/s1
InChIKeyMMBLJXAEAUAIBE-PIJUOVFKSA-N
MW335.25 g/mol
LogP4.26
Rot. Bonds5

About 1-(3-bromo-4-methoxyphenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine

1-(3-bromo-4-methoxyphenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine (PubChem CID 81407566) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine
PubChem CID81407566
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC Name1-(3-bromo-4-methoxyphenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine
SMILESCOc1ccc(C(C)N[C@H](C)c2cccnc2)cc1Br
InChIInChI=1S/C16H19BrN2O/c1-11(13-6-7-16(20-3)15(17)9-13)19-12(2)14-5-4-8-18-10-14/h4-12,19H,1-3H3/t11?,12-/m1/s1
InChIKeyMMBLJXAEAUAIBE-PIJUOVFKSA-N
XLogP4.26
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-fluorophenyl)-N-(1-pyridin-3-ylethyl)ethanamine
CID 43768152
(1R)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-pyridin-3-ylethanamine
CID 78978073
(1R)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-(4-bromophenyl)ethanamine
CID 81355700
1-(4-methoxyphenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine
CID 81407071
1-(3-bromophenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine
CID 79139230
1-(4-bromophenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine
CID 79690838
(1R)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81350501
(1S)-N-[1-(2-methoxy-4-methylphenyl)ethyl]-1-pyridin-3-ylethanamine
CID 81344839
1-(3-bromo-4-methoxyphenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine
CID 54881812
1-(3-bromo-4-methoxyphenyl)-N-[(1R)-1-thiophen-2-ylethyl]ethanamine
CID 81399004
1-(3-bromo-4-methoxyphenyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]ethanamine
CID 81374017
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-[(1R)-1-pyridin-3-ylethyl]ethanamine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine (CID 81407566) is 1-(3-bromo-4-methoxyphenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine is COc1ccc(C(C)N[C@H](C)c2cccnc2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine?
The InChIKey is MMBLJXAEAUAIBE-PIJUOVFKSA-N. The full InChI is InChI=1S/C16H19BrN2O/c1-11(13-6-7-16(20-3)15(17)9-13)19-12(2)14-5-4-8-18-10-14/h4-12,19H,1-3H3/t11?,12-/m1/s1.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine?
1-(3-bromo-4-methoxyphenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine has a molecular weight of 335.25 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine is sourced from PubChem (CID 81407566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).