N-[3-(aminomethyl)phenyl]benzamide

• ChemBase ID: 257919
• Molecular Formular: C14H14N2O
• Molecular Mass: 226.27376
• Monoisotopic Mass: 226.11061308
• SMILES: C(=O)(Nc1cc(CN)ccc1)c1ccccc1
• Canonical SMILES: NCc1cccc(c1)NC(=O)c1ccccc1
• InChI: InChI=1S/C14H14N2O/c15-10-11-5-4-8-13(9-11)16-14(17)12-6-2-1-3-7-12/h1-9H,10,15H2,(H,16,17)
• InChIKey: XGIXEORXPRJHOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09044785
• PubChem SID: 164313829
• PubChem CID: 16772466

CALCULATED PROPERTIES

• Acid pKa: 11.9509535
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.74175227
• LogD (pH = 7.4): 0.4859453
• Log P: 2.1908991
• Molar Refractivity: 70.0649 cm^3
• Polarizability: 26.32008 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%