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

• ChemBase ID: 260175
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: C(=O)(C(c1ccc(cc1)Cl)NC)N
• Canonical SMILES: CNC(c1ccc(cc1)Cl)C(=O)N
• InChI: InChI=1S/C9H11ClN2O/c1-12-8(9(11)13)6-2-4-7(10)5-3-6/h2-5,8,12H,1H3,(H2,11,13)
• InChIKey: BGYKMIQJZKQCRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197136
• PubChem SID: 164316085
• PubChem CID: 12496934

CALCULATED PROPERTIES

• Acid pKa: 14.929229
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4644662
• LogD (pH = 7.4): 0.2699147
• Log P: 1.0186363
• Molar Refractivity: 51.7629 cm^3
• Polarizability: 20.454033 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.844

Product Information

• Purity: 95%