2-[(3-bromo-4-methoxyphenyl)methylamino]benzoic acid

C15H14BrNO3 — CID 43774574

IUPAC2-[(3-bromo-4-methoxyphenyl)methylamino]benzoic acid
SMILESCOc1ccc(CNc2ccccc2C(=O)O)cc1Br
InChIInChI=1S/C15H14BrNO3/c1-20-14-7-6-10(8-12(14)16)9-17-13-5-3-2-4-11(13)15(18)19/h2-8,17H,9H2,1H3,(H,18,19)
InChIKeyXHXACPDHGMPXNY-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.77
Rot. Bonds5

About 2-[(3-bromo-4-methoxyphenyl)methylamino]benzoic acid

2-[(3-bromo-4-methoxyphenyl)methylamino]benzoic acid (PubChem CID 43774574) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methylamino]benzoic acid
PubChem CID43774574
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methylamino]benzoic acid
SMILESCOc1ccc(CNc2ccccc2C(=O)O)cc1Br
InChIInChI=1S/C15H14BrNO3/c1-20-14-7-6-10(8-12(14)16)9-17-13-5-3-2-4-11(13)15(18)19/h2-8,17H,9H2,1H3,(H,18,19)
InChIKeyXHXACPDHGMPXNY-UHFFFAOYSA-N
XLogP3.77
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-4-methoxyphenyl)methyl]-2-nitroaniline
CID 43785461
2-[(3-bromo-4-methoxybenzoyl)amino]benzoic acid
CID 43241988
2-[(3,4-dimethoxyphenyl)methylamino]-N-phenylbenzamide
CID 15008953
N-[(3-bromo-4-methoxyphenyl)methyl]benzamide
CID 72547442
N-[(3-bromo-4-methoxyphenyl)methyl]-2-[(dimethylamino)methyl]aniline
CID 43792047
2-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzoic acid
CID 43774575
2-[(3,4-difluorophenyl)methylamino]benzoic acid
CID 43322141
ethyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate
CID 63045017
3-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059056
N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloro-2-fluoroaniline
CID 43231721
1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-fluorobenzene-1,2-diamine
CID 115127077
3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-2-methylbenzoic acid
CID 17058241

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methylamino]benzoic acid?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methylamino]benzoic acid (CID 43774574) is 2-[(3-bromo-4-methoxyphenyl)methylamino]benzoic acid.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methylamino]benzoic acid?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methylamino]benzoic acid is COc1ccc(CNc2ccccc2C(=O)O)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methylamino]benzoic acid?
The InChIKey is XHXACPDHGMPXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c1-20-14-7-6-10(8-12(14)16)9-17-13-5-3-2-4-11(13)15(18)19/h2-8,17H,9H2,1H3,(H,18,19).
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methylamino]benzoic acid?
2-[(3-bromo-4-methoxyphenyl)methylamino]benzoic acid has a molecular weight of 336.19 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methylamino]benzoic acid is sourced from PubChem (CID 43774574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).