2-cyano-N,N-dipropylacetamide

• ChemBase ID: 165065
• Molecular Formular: C9H16N2O
• Molecular Mass: 168.23614
• Monoisotopic Mass: 168.12626314
• SMILES: C(CN(C(=O)CC#N)CCC)C
• Canonical SMILES: CCCN(C(=O)CC#N)CCC
• InChI: InChI=1S/C9H16N2O/c1-3-7-11(8-4-2)9(12)5-6-10/h3-5,7-8H2,1-2H3
• InChIKey: GAORRGUPLLEASI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N,N-dipropylacetamide
• IUPAC Traditional name: 2-cyano-N,N-dipropylacetamide
• Synonyms: N,N-Dipropylcyanoacetamide; 2-Cyano-N,N-dipropylacetamide

Database IDs

• CAS Number: 53807-35-5
• PubChem SID: 162259198
• PubChem CID: 3614514

CALCULATED PROPERTIES

• Acid pKa: 8.441983
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1254063
• LogD (pH = 7.4): 1.0882003
• Log P: 1.1259018
• Molar Refractivity: 48.1279 cm^3
• Polarizability: 18.36098 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Brown oil
• Boiling Point: 115-122°C at 0.5 mm Hg