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

• ChemBase ID: 255880
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: C(=O)(Nc1ccc(Cl)cc1)CNC
• Canonical SMILES: CNCC(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C9H11ClN2O/c1-11-6-9(13)12-8-4-2-7(10)3-5-8/h2-5,11H,6H2,1H3,(H,12,13)
• InChIKey: DWKKYQRDDXWJES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04633481
• PubChem SID: 164311790
• PubChem CID: 2416664

CALCULATED PROPERTIES

• Acid pKa: 13.460821
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4612033
• LogD (pH = 7.4): 0.22064123
• Log P: 1.3234514
• Molar Refractivity: 53.8601 cm^3
• Polarizability: 20.445557 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 1.562

Product Information

• Purity: 95%