2-(2-chloroacetamido)-N-propylpropanamide

• ChemBase ID: 251651
• Molecular Formular: C8H15ClN2O2
• Molecular Mass: 206.6699
• Monoisotopic Mass: 206.08220541
• SMILES: C(=O)(C(NC(=O)CCl)C)NCCC
• Canonical SMILES: CCCNC(=O)C(NC(=O)CCl)C
• InChI: InChI=1S/C8H15ClN2O2/c1-3-4-10-8(13)6(2)11-7(12)5-9/h6H,3-5H2,1-2H3,(H,10,13)(H,11,12)
• InChIKey: TZIMCSYFGJQXDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroacetamido)-N-propylpropanamide
• IUPAC Traditional name: 2-(2-chloroacetamido)-N-propylpropanamide
• Synonyms: 2-[(chloroacetyl)amino]-N-propylpropanamide

Database IDs

• MDL Number: MFCD08246118
• PubChem SID: 164307561
• PubChem CID: 16226936

CALCULATED PROPERTIES

• Acid pKa: 10.439023
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.073538475
• LogD (pH = 7.4): 0.073191375
• Log P: 0.0735429
• Molar Refractivity: 50.6858 cm^3
• Polarizability: 19.799347 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.335

Product Information

• Purity: 95%