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

• ChemBase ID: 232819
• Molecular Formular: C10H19ClN2O2
• Molecular Mass: 234.72306
• Monoisotopic Mass: 234.11350554
• SMILES: C(=O)(NC(C)(C)C)CN(C(=O)CCl)CC
• Canonical SMILES: CCN(C(=O)CCl)CC(=O)NC(C)(C)C
• InChI: InChI=1S/C10H19ClN2O2/c1-5-13(9(15)6-11)7-8(14)12-10(2,3)4/h5-7H2,1-4H3,(H,12,14)
• InChIKey: URLPIADPWGEVNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05263134
• PubChem SID: 164288729
• PubChem CID: 2113270

CALCULATED PROPERTIES

• Acid pKa: 14.8345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.259892
• LogD (pH = 7.4): 0.25989196
• Log P: 0.259892
• Molar Refractivity: 60.3702 cm^3
• Polarizability: 23.44925 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 1.164

Product Information

• Purity: 95%