N-[3-(aminomethyl)phenyl]acetamide

• ChemBase ID: 257775
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: C(=O)(Nc1cc(CN)ccc1)C
• Canonical SMILES: NCc1cccc(c1)NC(=O)C
• InChI: InChI=1S/C9H12N2O/c1-7(12)11-9-4-2-3-8(5-9)6-10/h2-5H,6,10H2,1H3,(H,11,12)
• InChIKey: JLFWORHZSACMOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05669728
• PubChem SID: 164313685
• PubChem CID: 2760946

CALCULATED PROPERTIES

• Acid pKa: 14.281515
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.596587
• LogD (pH = 7.4): -1.3712087
• Log P: 0.3367246
• Molar Refractivity: 49.3944 cm^3
• Polarizability: 18.570831 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 0.113

Product Information

• Purity: 95%