3-amino-4-[(5-bromo-2-methylphenyl)methylamino]benzoic acid

C15H15BrN2O2 — CID 115127622

IUPAC3-amino-4-[(5-bromo-2-methylphenyl)methylamino]benzoic acid
SMILESCc1ccc(Br)cc1CNc1ccc(C(=O)O)cc1N
InChIInChI=1S/C15H15BrN2O2/c1-9-2-4-12(16)6-11(9)8-18-14-5-3-10(15(19)20)7-13(14)17/h2-7,18H,8,17H2,1H3,(H,19,20)
InChIKeyUBMDRRLVRSACLA-UHFFFAOYSA-N
MW335.20 g/mol
LogP3.65
Rot. Bonds4

About 3-amino-4-[(5-bromo-2-methylphenyl)methylamino]benzoic acid

3-amino-4-[(5-bromo-2-methylphenyl)methylamino]benzoic acid (PubChem CID 115127622) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 3-amino-4-[(5-bromo-2-methylphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(5-bromo-2-methylphenyl)methylamino]benzoic acid
PubChem CID115127622
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name3-amino-4-[(5-bromo-2-methylphenyl)methylamino]benzoic acid
SMILESCc1ccc(Br)cc1CNc1ccc(C(=O)O)cc1N
InChIInChI=1S/C15H15BrN2O2/c1-9-2-4-12(16)6-11(9)8-18-14-5-3-10(15(19)20)7-13(14)17/h2-7,18H,8,17H2,1H3,(H,19,20)
InChIKeyUBMDRRLVRSACLA-UHFFFAOYSA-N
XLogP3.65
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-methylbenzoic acid
CID 17059589
4-[[(5-bromo-2-methylphenyl)methylamino]methyl]benzoic acid
CID 115221859
3-bromo-4-[(2-methylphenyl)methylamino]benzoic acid
CID 82801807
3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoic acid
CID 55081894
3-amino-4-[2-(3-bromophenyl)ethylamino]benzoic acid
CID 115127628
4-methyl-3-[(2-methylphenyl)methylamino]benzoic acid
CID 17059873
3-amino-N,N-dimethyl-4-[(2-methylphenyl)methylamino]benzamide
CID 82992007
3-bromo-4-[(4-methyl-3-pyridinyl)methylamino]benzoic acid
CID 114957587
3-amino-4-[(4-amino-4-oxobutyl)amino]benzoic acid
CID 54888280
3-amino-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid
CID 114167694
3-amino-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid
CID 60989275
3-bromo-4-[(4-fluoro-2-methylanilino)methyl]benzoic acid
CID 103236049

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(5-bromo-2-methylphenyl)methylamino]benzoic acid?
The IUPAC name of 3-amino-4-[(5-bromo-2-methylphenyl)methylamino]benzoic acid (CID 115127622) is 3-amino-4-[(5-bromo-2-methylphenyl)methylamino]benzoic acid.
What is the SMILES notation for 3-amino-4-[(5-bromo-2-methylphenyl)methylamino]benzoic acid?
The canonical SMILES for 3-amino-4-[(5-bromo-2-methylphenyl)methylamino]benzoic acid is Cc1ccc(Br)cc1CNc1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[(5-bromo-2-methylphenyl)methylamino]benzoic acid?
The InChIKey is UBMDRRLVRSACLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-9-2-4-12(16)6-11(9)8-18-14-5-3-10(15(19)20)7-13(14)17/h2-7,18H,8,17H2,1H3,(H,19,20).
What are the key properties of 3-amino-4-[(5-bromo-2-methylphenyl)methylamino]benzoic acid?
3-amino-4-[(5-bromo-2-methylphenyl)methylamino]benzoic acid has a molecular weight of 335.20 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(5-bromo-2-methylphenyl)methylamino]benzoic acid is sourced from PubChem (CID 115127622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).