2-chloro-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)acetamide

• ChemBase ID: 251250
• Molecular Formular: C13H15ClN2O2
• Molecular Mass: 266.7234
• Monoisotopic Mass: 266.08220541
• SMILES: N(C(=O)CCl)(c1ccc(cc1)OCC)CCC#N
• Canonical SMILES: CCOc1ccc(cc1)N(C(=O)CCl)CCC#N
• InChI: InChI=1S/C13H15ClN2O2/c1-2-18-12-6-4-11(5-7-12)16(9-3-8-15)13(17)10-14/h4-7H,2-3,9-10H2,1H3
• InChIKey: LSZGOLQEGVGVAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)acetamide
• Synonyms: 2-chloro-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)acetamide

Database IDs

• MDL Number: MFCD06680123
• PubChem SID: 164307160
• PubChem CID: 4844164

CALCULATED PROPERTIES

• Acid pKa: 16.78876
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5844476
• LogD (pH = 7.4): 1.5844476
• Log P: 1.5844476
• Molar Refractivity: 69.7652 cm^3
• Polarizability: 26.788652 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.098

Product Information

• Purity: 95%