2-chloro-N-(2-cyanoethyl)-N-phenylpropanamide

• ChemBase ID: 233597
• Molecular Formular: C12H13ClN2O
• Molecular Mass: 236.69742
• Monoisotopic Mass: 236.07164073
• SMILES: C(=O)(N(c1ccccc1)CCC#N)C(Cl)C
• Canonical SMILES: CC(C(=O)N(c1ccccc1)CCC#N)Cl
• InChI: InChI=1S/C12H13ClN2O/c1-10(13)12(16)15(9-5-8-14)11-6-3-2-4-7-11/h2-4,6-7,10H,5,9H2,1H3
• InChIKey: YCNHVRZRJLTKBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-cyanoethyl)-N-phenylpropanamide
• IUPAC Traditional name: 2-chloro-N-(2-cyanoethyl)-N-phenylpropanamide
• Synonyms: 2-chloro-N-(2-cyanoethyl)-N-phenylpropanamide

Database IDs

• MDL Number: MFCD04621545
• PubChem SID: 164289507
• PubChem CID: 3832680

CALCULATED PROPERTIES

• Acid pKa: 17.765581
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9540752
• LogD (pH = 7.4): 1.9540752
• Log P: 1.9540752
• Molar Refractivity: 63.0473 cm^3
• Polarizability: 24.25081 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 2.094

Product Information

• Purity: 95%