2-(benzylamino)acetamide

• ChemBase ID: 273779
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: C(=O)(N)CNCc1ccccc1
• Canonical SMILES: NC(=O)CNCc1ccccc1
• InChI: InChI=1S/C9H12N2O/c10-9(12)7-11-6-8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H2,10,12)
• InChIKey: COMVTJIXFQQFIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)acetamide
• IUPAC Traditional name: 2-(benzylamino)acetamide
• Synonyms: 2-(benzylamino)acetamide

Database IDs

• MDL Number: MFCD06858463
• PubChem SID: 164329689
• PubChem CID: 433982

CALCULATED PROPERTIES

• Acid pKa: 16.36467
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4043422
• LogD (pH = 7.4): -0.6772635
• Log P: 0.20263533
• Molar Refractivity: 47.2128 cm^3
• Polarizability: 18.584581 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 0.351

Product Information

• Purity: 95%