4-{[(4-methylphenyl)methyl]amino}benzoic acid

• ChemBase ID: 312440
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: C(=O)(c1ccc(NCc2ccc(cc2)C)cc1)O
• Canonical SMILES: Cc1ccc(cc1)CNc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H15NO2/c1-11-2-4-12(5-3-11)10-16-14-8-6-13(7-9-14)15(17)18/h2-9,16H,10H2,1H3,(H,17,18)
• InChIKey: PSQNWDZFOPXXAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4-methylphenyl)methyl]amino}benzoic acid
• IUPAC Traditional name: 4-{[(4-methylphenyl)methyl]amino}benzoic acid
• Synonyms: 4-[(4-methylbenzyl)amino]benzoic acid

Database IDs

• CAS Number: 64518-48-5
• MDL Number: MFCD03450495

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.495809
• LogD (pH = 7.4): 0.7201113
• Log P: 3.3415015
• Molar Refractivity: 73.1618 cm^3
• Polarizability: 26.988342 Å^3
• Polar Surface Area: 49.33 Å^2