2-(methylamino)-N-(4-methylphenyl)acetamide

• ChemBase ID: 35506
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: C(=O)(Nc1ccc(cc1)C)CNC
• Canonical SMILES: CNCC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C10H14N2O/c1-8-3-5-9(6-4-8)12-10(13)7-11-2/h3-6,11H,7H2,1-2H3,(H,12,13)
• InChIKey: ZBYCJXKBBVZZOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-(4-methylphenyl)acetamide
• IUPAC Traditional name: 2-(methylamino)-N-(4-methylphenyl)acetamide
• Synonyms: 2-(Methylamino)-N-(4-methylphenyl)acetamide

Database IDs

• CAS Number: 64642-17-7
• MDL Number: MFCD03948088
• PubChem SID: 160998813
• PubChem CID: 2387270

CALCULATED PROPERTIES

• Acid pKa: 13.814968
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5643797
• LogD (pH = 7.4): 0.11219935
• Log P: 1.2328281
• Molar Refractivity: 54.0965 cm^3
• Polarizability: 20.340582 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