2-chloro-N-methyl-N-[(propylcarbamoyl)methyl]acetamide

• ChemBase ID: 244984
• Molecular Formular: C8H15ClN2O2
• Molecular Mass: 206.6699
• Monoisotopic Mass: 206.08220541
• SMILES: C(=O)(N(CC(=O)NCCC)C)CCl
• Canonical SMILES: CCCNC(=O)CN(C(=O)CCl)C
• InChI: InChI=1S/C8H15ClN2O2/c1-3-4-10-7(12)6-11(2)8(13)5-9/h3-6H2,1-2H3,(H,10,12)
• InChIKey: KFOSUFAEFLOCRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-methyl-N-[(propylcarbamoyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-methyl-N-[(propylcarbamoyl)methyl]acetamide
• Synonyms: 2-chloro-N-methyl-N-[2-oxo-2-(propylamino)ethyl]acetamide

Database IDs

• MDL Number: MFCD06384971
• PubChem SID: 164300894
• PubChem CID: 2608600

CALCULATED PROPERTIES

• Acid pKa: 14.845248
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2715453
• LogD (pH = 7.4): -0.2715453
• Log P: -0.2715453
• Molar Refractivity: 51.0886 cm^3
• Polarizability: 19.799349 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 217°C
• Hydrophobicity(logP): 0.456

Product Information

• Purity: 95%