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

• ChemBase ID: 233371
• Molecular Formular: C12H13ClN2O2
• Molecular Mass: 252.69682
• Monoisotopic Mass: 252.06655535
• SMILES: N(c1c(OC)cccc1)(C(=O)CCl)CCC#N
• Canonical SMILES: N#CCCN(c1ccccc1OC)C(=O)CCl
• InChI: InChI=1S/C12H13ClN2O2/c1-17-11-6-3-2-5-10(11)15(8-4-7-14)12(16)9-13/h2-3,5-6H,4,8-9H2,1H3
• InChIKey: XFZKFQBEWUXIJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04621524
• PubChem SID: 164289281
• PubChem CID: 2393592

CALCULATED PROPERTIES

• Acid pKa: 16.73818
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2276397
• LogD (pH = 7.4): 1.2276397
• Log P: 1.2276397
• Molar Refractivity: 65.0166 cm^3
• Polarizability: 24.959604 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.569

Product Information

• Purity: 95%