N-benzyl-2-(benzylamino)acetamide

• ChemBase ID: 166902
• Molecular Formular: C16H18N2O
• Molecular Mass: 254.32692
• Monoisotopic Mass: 254.14191321
• SMILES: c1cccc(c1)CNCC(=O)NCc1ccccc1
• Canonical SMILES: O=C(NCc1ccccc1)CNCc1ccccc1
• InChI: InChI=1S/C16H18N2O/c19-16(18-12-15-9-5-2-6-10-15)13-17-11-14-7-3-1-4-8-14/h1-10,17H,11-13H2,(H,18,19)
• InChIKey: WHPBAOBBWAFHRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-(benzylamino)acetamide
• IUPAC Traditional name: N-benzyl-2-(benzylamino)acetamide
• Synonyms: N-(Phenylmethyl)-2-[(phenylmethyl)amino]acetamide; N-Benzyl-2-(benzylamino)acetamide; N,N'-Dibenzylglycinamide

Database IDs

• CAS Number: 1089-31-2
• PubChem SID: 162261035
• PubChem CID: 408045

CALCULATED PROPERTIES

• Acid pKa: 15.627065
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.47502947
• LogD (pH = 7.4): 1.2494228
• Log P: 2.1507845
• Molar Refractivity: 76.7221 cm^3
• Polarizability: 30.04913 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D417680

An impurity of Levocetirizine (C281106).