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

• ChemBase ID: 265668
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: C(=O)(c1ccc(N(Cc2ccc(cc2)C)C)cc1)O
• Canonical SMILES: Cc1ccc(cc1)CN(c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C16H17NO2/c1-12-3-5-13(6-4-12)11-17(2)15-9-7-14(8-10-15)16(18)19/h3-10H,11H2,1-2H3,(H,18,19)
• InChIKey: BQZWZTYQGYHOGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11923145
• PubChem SID: 164321578
• PubChem CID: 28525890

CALCULATED PROPERTIES

• Acid pKa: 4.7147975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.121452
• LogD (pH = 7.4): 1.3444483
• Log P: 3.976767
• Molar Refractivity: 77.3966 cm^3
• Polarizability: 28.831198 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 4.512

Product Information

• Purity: 95%