2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

• ChemBase ID: 229114
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: N#CCC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: N#CCC(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C13H16N2O3/c1-17-11-4-3-10(9-12(11)18-2)6-8-15-13(16)5-7-14/h3-4,9H,5-6,8H2,1-2H3,(H,15,16)
• InChIKey: NMUPQXBMCWDTSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
• Synonyms: 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

Database IDs

• CAS Number: 98841-65-7
• PubChem SID: 164285024
• PubChem CID: 302558

CALCULATED PROPERTIES

• Acid pKa: 8.469534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8408954
• LogD (pH = 7.4): 0.80617887
• Log P: 0.8413568
• Molar Refractivity: 66.98 cm^3
• Polarizability: 25.644554 Å^3
• Polar Surface Area: 71.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.334

Product Information

• Purity: 95%