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

• ChemBase ID: 49826
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: N(c1c(C)cccc1)C(=O)CN.Cl
• Canonical SMILES: NCC(=O)Nc1ccccc1C.Cl
• InChI: InChI=1S/C9H12N2O.ClH/c1-7-4-2-3-5-8(7)11-9(12)6-10;/h2-5H,6,10H2,1H3,(H,11,12);1H
• InChIKey: GSEVZMOKERYTMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01733408
• PubChem SID: 162054589
• PubChem CID: 3026001

CALCULATED PROPERTIES

• Acid pKa: 13.653452
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5728076
• LogD (pH = 7.4): 0.12160044
• Log P: 0.8002477
• Molar Refractivity: 49.3219 cm^3
• Polarizability: 18.498064 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