(1S)-1-(4-bromophenyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]ethanamine

C16H19BrN2O2 — CID 103172619

IUPAC(1S)-1-(4-bromophenyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]ethanamine
SMILESCOc1ccnc(CN[C@@H](C)c2ccc(Br)cc2)c1OC
InChIInChI=1S/C16H19BrN2O2/c1-11(12-4-6-13(17)7-5-12)19-10-14-16(21-3)15(20-2)8-9-18-14/h4-9,11,19H,10H2,1-3H3/t11-/m0/s1
InChIKeyICHFQUFWOBAMJL-NSHDSACASA-N
MW351.24 g/mol
LogP3.71
Rot. Bonds6

About (1S)-1-(4-bromophenyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]ethanamine

(1S)-1-(4-bromophenyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]ethanamine (PubChem CID 103172619) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is (1S)-1-(4-bromophenyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-bromophenyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]ethanamine
PubChem CID103172619
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name(1S)-1-(4-bromophenyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]ethanamine
SMILESCOc1ccnc(CN[C@@H](C)c2ccc(Br)cc2)c1OC
InChIInChI=1S/C16H19BrN2O2/c1-11(12-4-6-13(17)7-5-12)19-10-14-16(21-3)15(20-2)8-9-18-14/h4-9,11,19H,10H2,1-3H3/t11-/m0/s1
InChIKeyICHFQUFWOBAMJL-NSHDSACASA-N
XLogP3.71
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]ethanamine
CID 103172357
(1S)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-(3-methylphenyl)ethanamine
CID 103172621
(1S)-1-(4-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine
CID 81356463
1-(3,4-dimethoxy-2-pyridinyl)-N-methoxymethanamine
CID 103172527
ethyl 2-[(3,4-dimethoxy-2-pyridinyl)methylamino]propanoate
CID 103172348
2-[(3,4-dimethoxy-2-pyridinyl)methylamino]-N,N-dimethylpropanamide
CID 103172328
(1S)-1-cyclohexyl-N-[(3,4-dimethoxy-2-pyridinyl)methyl]ethanamine
CID 103172633
(1R)-1-(4-bromophenyl)-N-(pyrimidin-2-ylmethyl)ethanamine
CID 81359642
(1R)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 30620804
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-methoxy-2-methylpropan-1-amine
CID 103172410
1-(3-bromo-4-methoxyphenyl)-N-[(3-methyl-2-pyridinyl)methyl]ethanamine
CID 63305921
N-[(3,4-dimethoxy-2-pyridinyl)methyl]aniline
CID 103172115

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromophenyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]ethanamine?
The IUPAC name of (1S)-1-(4-bromophenyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]ethanamine (CID 103172619) is (1S)-1-(4-bromophenyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(4-bromophenyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(4-bromophenyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]ethanamine is COc1ccnc(CN[C@@H](C)c2ccc(Br)cc2)c1OC.
What is the InChIKey of (1S)-1-(4-bromophenyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]ethanamine?
The InChIKey is ICHFQUFWOBAMJL-NSHDSACASA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-11(12-4-6-13(17)7-5-12)19-10-14-16(21-3)15(20-2)8-9-18-14/h4-9,11,19H,10H2,1-3H3/t11-/m0/s1.
What are the key properties of (1S)-1-(4-bromophenyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]ethanamine?
(1S)-1-(4-bromophenyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]ethanamine has a molecular weight of 351.24 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromophenyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]ethanamine is sourced from PubChem (CID 103172619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).