N-[3-(aminomethyl)phenyl]-4-methylbenzamide

• ChemBase ID: 261131
• Molecular Formular: C15H16N2O
• Molecular Mass: 240.30034
• Monoisotopic Mass: 240.12626314
• SMILES: C(=O)(Nc1cc(CN)ccc1)c1ccc(cc1)C
• Canonical SMILES: NCc1cccc(c1)NC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C15H16N2O/c1-11-5-7-13(8-6-11)15(18)17-14-4-2-3-12(9-14)10-16/h2-9H,10,16H2,1H3,(H,17,18)
• InChIKey: YKZCQDGPRHPUFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(aminomethyl)phenyl]-4-methylbenzamide
• IUPAC Traditional name: N-[3-(aminomethyl)phenyl]-4-methylbenzamide
• Synonyms: N-[3-(aminomethyl)phenyl]-4-methylbenzamide

Database IDs

• MDL Number: MFCD09046016
• PubChem SID: 164317041
• PubChem CID: 16773655

CALCULATED PROPERTIES

• Acid pKa: 12.093421
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.2283362
• LogD (pH = 7.4): 0.999348
• Log P: 2.7043204
• Molar Refractivity: 75.1061 cm^3
• Polarizability: 28.086346 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 2.101

Product Information

• Purity: 95%