N-[(4-aminophenyl)methyl]acetamide

• ChemBase ID: 274299
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: C(=O)(NCc1ccc(N)cc1)C
• Canonical SMILES: CC(=O)NCc1ccc(cc1)N
• InChI: InChI=1S/C9H12N2O/c1-7(12)11-6-8-2-4-9(10)5-3-8/h2-5H,6,10H2,1H3,(H,11,12)
• InChIKey: QYQYMVAVTKTFEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-aminophenyl)methyl]acetamide
• IUPAC Traditional name: N-[(4-aminophenyl)methyl]acetamide
• Synonyms: N-[(4-aminophenyl)methyl]acetamide

Database IDs

• MDL Number: MFCD00195613
• PubChem SID: 164330209
• PubChem CID: 228286

CALCULATED PROPERTIES

• Acid pKa: 16.003778
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.059025526
• LogD (pH = 7.4): 0.088545114
• Log P: 0.0889349
• Molar Refractivity: 48.6756 cm^3
• Polarizability: 18.195795 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): -0.277

Product Information

• Purity: 95%