2-chloro-N-methyl-N-{[(propan-2-yl)carbamoyl]methyl}acetamide

• ChemBase ID: 249660
• Molecular Formular: C8H15ClN2O2
• Molecular Mass: 206.6699
• Monoisotopic Mass: 206.08220541
• SMILES: C(=O)(CN(C(=O)CCl)C)NC(C)C
• Canonical SMILES: ClCC(=O)N(CC(=O)NC(C)C)C
• InChI: InChI=1S/C8H15ClN2O2/c1-6(2)10-7(12)5-11(3)8(13)4-9/h6H,4-5H2,1-3H3,(H,10,12)
• InChIKey: RQESPRDCCIPYHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-methyl-N-{[(propan-2-yl)carbamoyl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-[(isopropylcarbamoyl)methyl]-N-methylacetamide
• Synonyms: 2-chloro-N-[2-(isopropylamino)-2-oxoethyl]-N-methylacetamide

Database IDs

• MDL Number: MFCD07312593
• PubChem SID: 164305570
• PubChem CID: 4962571

CALCULATED PROPERTIES

• Acid pKa: 14.745012
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.37749264
• LogD (pH = 7.4): -0.37749267
• Log P: -0.37749264
• Molar Refractivity: 50.9834 cm^3
• Polarizability: 19.799349 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.236

Product Information

• Purity: 95%