2-amino-N-(3-methylphenyl)acetamide hydrochloride

• ChemBase ID: 49852
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: C(=O)(Nc1cc(ccc1)C)CN.Cl
• Canonical SMILES: NCC(=O)Nc1cccc(c1)C.Cl
• InChI: InChI=1S/C9H12N2O.ClH/c1-7-3-2-4-8(5-7)11-9(12)6-10;/h2-5H,6,10H2,1H3,(H,11,12);1H
• InChIKey: VUIUDCGRXGBIME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(3-methylphenyl)acetamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(3-methylphenyl)acetamide hydrochloride
• Synonyms: 2-Amino-N-(3-methylphenyl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD13562724
• PubChem SID: 162054615
• PubChem CID: 53409067

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -1.5728104
• LogD (pH = 7.4): 0.12159569
• Log P: 0.8002477
• Molar Refractivity: 49.3219 cm^3
• Polarizability: 18.497519 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.531397
• H Acceptors: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false