3-[(benzylamino)methyl]benzamide hydrochloride

• ChemBase ID: 260185
• Molecular Formular: C15H17ClN2O
• Molecular Mass: 276.76128
• Monoisotopic Mass: 276.10294085
• SMILES: C(=O)(c1cc(CNCc2ccccc2)ccc1)N.Cl
• Canonical SMILES: NC(=O)c1cccc(c1)CNCc1ccccc1.Cl
• InChI: InChI=1S/C15H16N2O.ClH/c16-15(18)14-8-4-7-13(9-14)11-17-10-12-5-2-1-3-6-12;/h1-9,17H,10-11H2,(H2,16,18);1H
• InChIKey: ZSQLFTPVAVNBNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(benzylamino)methyl]benzamide hydrochloride
• IUPAC Traditional name: 3-[(benzylamino)methyl]benzamide hydrochloride
• Synonyms: 3-[(benzylamino)methyl]benzamide hydrochloride

Database IDs

• MDL Number: MFCD12197141
• PubChem SID: 164316095
• PubChem CID: 45791517

CALCULATED PROPERTIES

• Acid pKa: 14.443563
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7507079
• LogD (pH = 7.4): 0.8954336
• Log P: 2.106708
• Molar Refractivity: 72.997 cm^3
• Polarizability: 27.976103 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.181

Product Information

• Purity: 95%