3-(aminomethyl)-N-[(4-methylphenyl)methyl]benzamide

• ChemBase ID: 258548
• Molecular Formular: C16H18N2O
• Molecular Mass: 254.32692
• Monoisotopic Mass: 254.14191321
• SMILES: C(=O)(NCc1ccc(cc1)C)c1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C16H18N2O/c1-12-5-7-13(8-6-12)11-18-16(19)15-4-2-3-14(9-15)10-17/h2-9H,10-11,17H2,1H3,(H,18,19)
• InChIKey: VDIHJQDFPYZJBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-N-[(4-methylphenyl)methyl]benzamide
• IUPAC Traditional name: 3-(aminomethyl)-N-[(4-methylphenyl)methyl]benzamide
• Synonyms: 3-(aminomethyl)-N-[(4-methylphenyl)methyl]benzamide

Database IDs

• MDL Number: MFCD09813131
• PubChem SID: 164314458
• PubChem CID: 20117274

CALCULATED PROPERTIES

• Log P: 2.411225
• Molar Refractivity: 78.1603 cm^3
• Polarizability: 29.74185 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.885477
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.49699068
• LogD (pH = 7.4): 0.8069252

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.28

Product Information

• Purity: 95%