4-(aminomethyl)-N-methylbenzamide hydrochloride

• ChemBase ID: 34111
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: c1(ccc(cc1)C(=O)NC)CN.Cl
• Canonical SMILES: NCc1ccc(cc1)C(=O)NC.Cl
• InChI: InChI=1S/C9H12N2O.ClH/c1-11-9(12)8-4-2-7(6-10)3-5-8;/h2-5H,6,10H2,1H3,(H,11,12);1H
• InChIKey: NLKLSWPOAFKYKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 164648-64-0
• MDL Number: MFCD12027004
• PubChem SID: 160997418
• PubChem CID: 45791996

CALCULATED PROPERTIES

• Acid pKa: 14.852073
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8017802
• 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: 271 - 273°C
• Hydrophobicity(logP): -0.187

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%