3-(aminomethyl)-N-methylbenzamide

• ChemBase ID: 65818
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: c1(cccc(c1)CN)C(=O)NC
• Canonical SMILES: CNC(=O)c1cccc(c1)CN
• InChI: InChI=1S/C9H12N2O/c1-11-9(12)8-4-2-3-7(5-8)6-10/h2-5H,6,10H2,1H3,(H,11,12)
• InChIKey: PSZORFNLDLXHCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-N-methylbenzamide
• IUPAC Traditional name: 3-(aminomethyl)-N-methylbenzamide
• Synonyms: 3-(Aminomethyl)-N-methylbenzamide

Database IDs

• CAS Number: 515131-51-8
• MDL Number: MFCD09048986
• PubChem SID: 162031557
• PubChem CID: 16776536

CALCULATED PROPERTIES

• Acid pKa: 14.808282
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7350962
• LogD (pH = 7.4): -1.4317635
• Log P: 0.1733306
• Molar Refractivity: 48.5065 cm^3
• Polarizability: 18.362415 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%