N-(2-chlorophenyl)-2-(methylamino)acetamide

• ChemBase ID: 35432
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: N(c1c(Cl)cccc1)C(=O)CNC
• Canonical SMILES: CNCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C9H11ClN2O/c1-11-6-9(13)12-8-5-3-2-4-7(8)10/h2-5,11H,6H2,1H3,(H,12,13)
• InChIKey: NQXLKYSTIHXEOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-2-(methylamino)acetamide
• IUPAC Traditional name: N-(2-chlorophenyl)-2-(methylamino)acetamide
• Synonyms: N-(2-Chlorophenyl)-2-(methylamino)acetamide

Database IDs

• MDL Number: MFCD04632086
• PubChem SID: 160998739
• PubChem CID: 2412462

CALCULATED PROPERTIES

• Acid pKa: 12.225017
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4348353
• LogD (pH = 7.4): 0.2569485
• Log P: 1.3234514
• Molar Refractivity: 53.8601 cm^3
• Polarizability: 20.461748 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