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

C15H14BrNO3 — CID 114907248

IUPAC4-bromo-2-[(3-methoxyphenyl)methylamino]benzoic acid
SMILESCOc1cccc(CNc2cc(Br)ccc2C(=O)O)c1
InChIInChI=1S/C15H14BrNO3/c1-20-12-4-2-3-10(7-12)9-17-14-8-11(16)5-6-13(14)15(18)19/h2-8,17H,9H2,1H3,(H,18,19)
InChIKeyZMDWMLQHCRTWRE-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.77
Rot. Bonds5

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

4-bromo-2-[(3-methoxyphenyl)methylamino]benzoic acid (PubChem CID 114907248) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is 4-bromo-2-[(3-methoxyphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(3-methoxyphenyl)methylamino]benzoic acid
PubChem CID114907248
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name4-bromo-2-[(3-methoxyphenyl)methylamino]benzoic acid
SMILESCOc1cccc(CNc2cc(Br)ccc2C(=O)O)c1
InChIInChI=1S/C15H14BrNO3/c1-20-12-4-2-3-10(7-12)9-17-14-8-11(16)5-6-13(14)15(18)19/h2-8,17H,9H2,1H3,(H,18,19)
InChIKeyZMDWMLQHCRTWRE-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-[(3-methylphenyl)methylamino]benzoic acid
CID 114907249
3-[(3-methoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059607
4-bromo-2-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
CID 114907362
2,4-dibromo-N-[(3-methoxyphenyl)methyl]benzamide
CID 103882071
4-bromo-2-[(3-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115381797
2-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 81304297
2-[(4-bromothiophen-2-yl)methylamino]-4-methoxybenzoic acid
CID 81308582
2-[(3-ethoxyphenyl)methylamino]benzoic acid
CID 60874267
2-[(3-propan-2-yloxyphenyl)methylamino]benzoic acid
CID 61210168
methyl 2-amino-3-[(3-methoxyphenyl)methylamino]benzoate
CID 115545001
2-(4-bromophenoxy)-N-[(3-methoxyphenyl)methyl]acetamide
CID 17400822
1-(4-bromo-2-methylphenyl)-2-(3-methoxyphenyl)ethanone
CID 61078247

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3-methoxyphenyl)methylamino]benzoic acid?
The IUPAC name of 4-bromo-2-[(3-methoxyphenyl)methylamino]benzoic acid (CID 114907248) is 4-bromo-2-[(3-methoxyphenyl)methylamino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(3-methoxyphenyl)methylamino]benzoic acid?
The canonical SMILES for 4-bromo-2-[(3-methoxyphenyl)methylamino]benzoic acid is COc1cccc(CNc2cc(Br)ccc2C(=O)O)c1.
What is the InChIKey of 4-bromo-2-[(3-methoxyphenyl)methylamino]benzoic acid?
The InChIKey is ZMDWMLQHCRTWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c1-20-12-4-2-3-10(7-12)9-17-14-8-11(16)5-6-13(14)15(18)19/h2-8,17H,9H2,1H3,(H,18,19).
What are the key properties of 4-bromo-2-[(3-methoxyphenyl)methylamino]benzoic acid?
4-bromo-2-[(3-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 4-bromo-2-[(3-methoxyphenyl)methylamino]benzoic acid is sourced from PubChem (CID 114907248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).