2-cyano-N-(2,6-diethylphenyl)acetamide

• ChemBase ID: 229113
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: c1(NC(=O)CC#N)c(cccc1CC)CC
• Canonical SMILES: CCc1cccc(c1NC(=O)CC#N)CC
• InChI: InChI=1S/C13H16N2O/c1-3-10-6-5-7-11(4-2)13(10)15-12(16)8-9-14/h5-7H,3-4,8H2,1-2H3,(H,15,16)
• InChIKey: JYWRJDYJJKKDEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(2,6-diethylphenyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(2,6-diethylphenyl)acetamide
• Synonyms: 2-Cyano-N-(2,6-diethyl-phenyl)-acetamide

Database IDs

• MDL Number: MFCD02720724
• PubChem SID: 164285023
• PubChem CID: 2380490

CALCULATED PROPERTIES

• Acid pKa: 9.050811
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0769916
• LogD (pH = 7.4): 3.0675251
• Log P: 3.0771136
• Molar Refractivity: 65.5288 cm^3
• Polarizability: 24.100704 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.75

Product Information

• Purity: 95%