3-{[(4-methylphenyl)methyl]amino}benzoic acid

• ChemBase ID: 312353
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: C(=O)(c1cc(NCc2ccc(cc2)C)ccc1)O
• Canonical SMILES: Cc1ccc(cc1)CNc1cccc(c1)C(=O)O
• InChI: InChI=1S/C15H15NO2/c1-11-5-7-12(8-6-11)10-16-14-4-2-3-13(9-14)15(17)18/h2-9,16H,10H2,1H3,(H,17,18)
• InChIKey: MBDSGNUQFHBYSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-methylphenyl)methyl]amino}benzoic acid
• IUPAC Traditional name: 3-{[(4-methylphenyl)methyl]amino}benzoic acid
• Synonyms: 3-[(4-methylbenzyl)amino]benzoic acid

Database IDs

• CAS Number: 869949-26-8
• MDL Number: MFCD04546866

CALCULATED PROPERTIES

• Polar Surface Area: 49.33 Å^2
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.519718
• LogD (pH = 7.4): 0.7533502
• Log P: 3.1391773
• Molar Refractivity: 73.1618 cm^3
• Polarizability: 26.989084 Å^3