N-tert-butyl-2-(2-chloro-N-methylacetamido)acetamide

• ChemBase ID: 251567
• Molecular Formular: C9H17ClN2O2
• Molecular Mass: 220.69648
• Monoisotopic Mass: 220.09785547
• SMILES: C(=O)(NC(C)(C)C)CN(C(=O)CCl)C
• Canonical SMILES: ClCC(=O)N(CC(=O)NC(C)(C)C)C
• InChI: InChI=1S/C9H17ClN2O2/c1-9(2,3)11-7(13)6-12(4)8(14)5-10/h5-6H2,1-4H3,(H,11,13)
• InChIKey: CNMNERZEUWGUHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-(2-chloro-N-methylacetamido)acetamide
• IUPAC Traditional name: N-tert-butyl-2-(2-chloro-N-methylacetamido)acetamide
• Synonyms: N-[2-(tert-butylamino)-2-oxoethyl]-2-chloro-N-methylacetamide

Database IDs

• MDL Number: MFCD08444126
• PubChem SID: 164307477
• PubChem CID: 16226901

CALCULATED PROPERTIES

• Acid pKa: 14.746462
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.09691598
• LogD (pH = 7.4): -0.096916
• Log P: -0.096915975
• Molar Refractivity: 55.6216 cm^3
• Polarizability: 21.6228 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 0.635

Product Information

• Purity: 95%