3-(aminomethyl)-N-phenylbenzamide

• ChemBase ID: 258061
• Molecular Formular: C14H14N2O
• Molecular Mass: 226.27376
• Monoisotopic Mass: 226.11061308
• SMILES: C(=O)(Nc1ccccc1)c1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C14H14N2O/c15-10-11-5-4-6-12(9-11)14(17)16-13-7-2-1-3-8-13/h1-9H,10,15H2,(H,16,17)
• InChIKey: CDCMVXMFWZFHKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-N-phenylbenzamide
• IUPAC Traditional name: 3-(aminomethyl)-N-phenylbenzamide
• Synonyms: 3-(aminomethyl)-N-phenylbenzamide

Database IDs

• MDL Number: MFCD09048578
• PubChem SID: 164313971
• PubChem CID: 16776133

CALCULATED PROPERTIES

• Acid pKa: 12.10952
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7093723
• LogD (pH = 7.4): 0.61569315
• Log P: 2.1908991
• Molar Refractivity: 70.0649 cm^3
• Polarizability: 26.320093 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.602

Product Information

• Purity: 95%