2-chloro-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide

• ChemBase ID: 253908
• Molecular Formular: C13H15ClN2O
• Molecular Mass: 250.724
• Monoisotopic Mass: 250.08729079
• SMILES: C(=O)(N(c1ccc(cc1)C)CCC#N)C(Cl)C
• Canonical SMILES: CC(C(=O)N(c1ccc(cc1)C)CCC#N)Cl
• InChI: InChI=1S/C13H15ClN2O/c1-10-4-6-12(7-5-10)16(9-3-8-15)13(17)11(2)14/h4-7,11H,3,9H2,1-2H3
• InChIKey: LLQFEJOMMQSNKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
• Synonyms: 2-chloro-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide

Database IDs

• MDL Number: MFCD13195800
• PubChem SID: 164309818
• PubChem CID: 45791360

CALCULATED PROPERTIES

• Acid pKa: 17.768848
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4674966
• LogD (pH = 7.4): 2.4674966
• Log P: 2.4674966
• Molar Refractivity: 68.0885 cm^3
• Polarizability: 26.0109 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.593

Product Information

• Purity: 95%