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

• ChemBase ID: 49828
• Molecular Formular: C10H15ClN2O
• Molecular Mass: 214.6919
• Monoisotopic Mass: 214.08729079
• SMILES: N(c1c(C)cccc1)C(=O)CNC.Cl
• Canonical SMILES: CNCC(=O)Nc1ccccc1C.Cl
• InChI: InChI=1S/C10H14N2O.ClH/c1-8-5-3-4-6-9(8)12-10(13)7-11-2;/h3-6,11H,7H2,1-2H3,(H,12,13);1H
• InChIKey: JVODBNCSTMZLPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-(2-methylphenyl)acetamide hydrochloride
• IUPAC Traditional name: 2-(methylamino)-N-(2-methylphenyl)acetamide hydrochloride
• Synonyms: 2-(Methylamino)-N-(2-methylphenyl)acetamide hydrochloride

Database IDs

• CAS Number: 1049701-76-9
• MDL Number: MFCD01670960
• PubChem SID: 162054591
• PubChem CID: 3026125

CALCULATED PROPERTIES

• Acid pKa: 13.644765
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5628337
• LogD (pH = 7.4): 0.11441068
• Log P: 1.2328281
• Molar Refractivity: 54.0965 cm^3
• Polarizability: 20.34155 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false