4-(aminomethyl)-N-methylbenzamide

• ChemBase ID: 255260
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: C(=O)(c1ccc(cc1)CN)NC
• Canonical SMILES: NCc1ccc(cc1)C(=O)NC
• InChI: InChI=1S/C9H12N2O/c1-11-9(12)8-4-2-7(6-10)3-5-8/h2-5H,6,10H2,1H3,(H,11,12)
• InChIKey: XRVLSHWAKUDIPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N-methylbenzamide
• IUPAC Traditional name: 4-(aminomethyl)-N-methylbenzamide
• Synonyms: 4-(aminomethyl)-N-methylbenzamide

Database IDs

• CAS Number: 164648-64-0
• MDL Number: MFCD09049524
• PubChem SID: 164311170
• PubChem CID: 16777071

CALCULATED PROPERTIES

• Acid pKa: 14.852073
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8017805
• LogD (pH = 7.4): -1.7722254
• Log P: 0.1733306
• Molar Refractivity: 48.5065 cm^3
• Polarizability: 18.362364 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): -0.187

Product Information

• Purity: 95%