2-(2-chloroacetamido)-N,N-dimethylpropanamide

• ChemBase ID: 260622
• Molecular Formular: C7H13ClN2O2
• Molecular Mass: 192.64332
• Monoisotopic Mass: 192.06655535
• SMILES: C(=O)(C(NC(=O)CCl)C)N(C)C
• Canonical SMILES: ClCC(=O)NC(C(=O)N(C)C)C
• InChI: InChI=1S/C7H13ClN2O2/c1-5(7(12)10(2)3)9-6(11)4-8/h5H,4H2,1-3H3,(H,9,11)
• InChIKey: VENGBMXIDKXRHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroacetamido)-N,N-dimethylpropanamide
• IUPAC Traditional name: 2-(2-chloroacetamido)-N,N-dimethylpropanamide
• Synonyms: 2-(2-chloroacetamido)-N,N-dimethylpropanamide

Database IDs

• MDL Number: MFCD12142225
• PubChem SID: 164316532
• PubChem CID: 43578899

CALCULATED PROPERTIES

• Acid pKa: 10.318099
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.58211726
• LogD (pH = 7.4): -0.5825757
• Log P: -0.58211136
• Molar Refractivity: 46.3099 cm^3
• Polarizability: 17.979597 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.293

Product Information

• Purity: 95%