2-chloro-N-(2-cyanoethyl)-N-(2-methoxyphenyl)propanamide

• ChemBase ID: 253905
• Molecular Formular: C13H15ClN2O2
• Molecular Mass: 266.7234
• Monoisotopic Mass: 266.08220541
• SMILES: N(C(=O)C(Cl)C)(c1c(OC)cccc1)CCC#N
• Canonical SMILES: N#CCCN(c1ccccc1OC)C(=O)C(Cl)C
• InChI: InChI=1S/C13H15ClN2O2/c1-10(14)13(17)16(9-5-8-15)11-6-3-4-7-12(11)18-2/h3-4,6-7,10H,5,9H2,1-2H3
• InChIKey: UYWHOLBFYDFNAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705559
• PubChem SID: 164309815
• PubChem CID: 47002123

CALCULATED PROPERTIES

• Acid pKa: 17.718061
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.796404
• LogD (pH = 7.4): 1.796404
• Log P: 1.796404
• Molar Refractivity: 69.5105 cm^3
• Polarizability: 26.791834 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 2.098

Product Information

• Purity: 95%