2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)propanamide

• ChemBase ID: 253906
• Molecular Formular: C14H17ClN2O
• Molecular Mass: 264.75058
• Monoisotopic Mass: 264.10294085
• SMILES: C(=O)(N(c1cc(cc(c1)C)C)CCC#N)C(Cl)C
• Canonical SMILES: CC(C(=O)N(c1cc(C)cc(c1)C)CCC#N)Cl
• InChI: InChI=1S/C14H17ClN2O/c1-10-7-11(2)9-13(8-10)17(6-4-5-16)14(18)12(3)15/h7-9,12H,4,6H2,1-3H3
• InChIKey: ZXBLTWBHXLZJPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)propanamide
• Synonyms: 2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)propanamide

Database IDs

• MDL Number: MFCD12469461
• PubChem SID: 164309816
• PubChem CID: 43415458

CALCULATED PROPERTIES

• Acid pKa: 17.765007
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.980918
• LogD (pH = 7.4): 2.980918
• Log P: 2.980918
• Molar Refractivity: 73.1297 cm^3
• Polarizability: 27.772503 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.092

Product Information

• Purity: 95%