3-(aminomethyl)-N-methylbenzamide hydrochloride

• ChemBase ID: 53399
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: C(=O)(c1cc(CN)ccc1)NC.Cl
• Canonical SMILES: CNC(=O)c1cccc(c1)CN.Cl
• InChI: InChI=1S/C9H12N2O.ClH/c1-11-9(12)8-4-2-3-7(5-8)6-10;/h2-5H,6,10H2,1H3,(H,11,12);1H
• InChIKey: VGPWKABXIGQSLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 916211-48-8
• MDL Number: MFCD09971582
• PubChem SID: 162058162
• PubChem CID: 42940673

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

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): -0.187

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%
• Empirical Formula (Hill Notation): C9H13ClN2O

DETAILS

Sigma Aldrich - CBR00917

Other Notes
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Legal Information
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