4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid

C14H12BrNO3 — CID 70545209

IUPAC4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2cc(Br)ccc2O)cc1
InChIInChI=1S/C14H12BrNO3/c15-11-3-6-13(17)10(7-11)8-16-12-4-1-9(2-5-12)14(18)19/h1-7,16-17H,8H2,(H,18,19)
InChIKeyVBDISWNLAONROU-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.46
Rot. Bonds4

About 4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid

4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid (PubChem CID 70545209) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is 4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid
PubChem CID70545209
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Name4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2cc(Br)ccc2O)cc1
InChIInChI=1S/C14H12BrNO3/c15-11-3-6-13(17)10(7-11)8-16-12-4-1-9(2-5-12)14(18)19/h1-7,16-17H,8H2,(H,18,19)
InChIKeyVBDISWNLAONROU-UHFFFAOYSA-N
XLogP3.46
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 4-[(5-bromo-2-hydroxyphenyl)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-[(5-bromo-2-fluorophenyl)methylamino]benzoic acid
CID 43321686
4-[[2-(5-bromo-2-hydroxyphenyl)acetyl]amino]benzoic acid
CID 171484439
4-[(4-bromo-2-nitrophenyl)methylamino]benzoic acid
CID 114385557
2-acetyloxy-5-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid
CID 141230693
4-bromo-2-[[4-(trifluoromethoxy)anilino]methyl]phenol
CID 3727924
4-bromo-2-[(4-phenylmethoxyanilino)methyl]phenol
CID 51047282
methyl 5-[(5-bromo-2-hydroxyphenyl)methylamino]-2-fluorobenzoate
CID 107737733
ethyl 3-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate
CID 107737654
4-[(5-amino-2-hydroxyphenyl)methylamino]benzamide
CID 60874735
3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoic acid
CID 107737786
4-[(2-hydroxy-4-methoxyphenyl)methylamino]benzoic acid
CID 61262129
4-bromo-2-[(4-chloro-3-nitroanilino)methyl]phenol
CID 107737746

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid?
The IUPAC name of 4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid (CID 70545209) is 4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid.
What is the SMILES notation for 4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid?
The canonical SMILES for 4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid is O=C(O)c1ccc(NCc2cc(Br)ccc2O)cc1.
What is the InChIKey of 4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid?
The InChIKey is VBDISWNLAONROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3/c15-11-3-6-13(17)10(7-11)8-16-12-4-1-9(2-5-12)14(18)19/h1-7,16-17H,8H2,(H,18,19).
What are the key properties of 4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid?
4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid has a molecular weight of 322.16 g/mol, XLogP of 3.46, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid is sourced from PubChem (CID 70545209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).