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

• ChemBase ID: 233394
• Molecular Formular: C13H15ClN2O
• Molecular Mass: 250.724
• Monoisotopic Mass: 250.08729079
• SMILES: c1(N(C(=O)CCl)CCC#N)cc(cc(c1)C)C
• Canonical SMILES: N#CCCN(c1cc(C)cc(c1)C)C(=O)CCl
• InChI: InChI=1S/C13H15ClN2O/c1-10-6-11(2)8-12(7-10)16(5-3-4-15)13(17)9-14/h6-8H,3,5,9H2,1-2H3
• InChIKey: BYWYEBONAMUZGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04621444
• PubChem SID: 164289304
• PubChem CID: 2393435

CALCULATED PROPERTIES

• Acid pKa: 16.78287
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4121537
• LogD (pH = 7.4): 2.4121537
• Log P: 2.4121537
• Molar Refractivity: 68.6358 cm^3
• Polarizability: 25.934996 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 2.563

Product Information

• Purity: 95%