N-(2-cyanoethyl)-N-(propan-2-yl)acetamide

• ChemBase ID: 243053
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: C(=O)(N(C(C)C)CCC#N)C
• Canonical SMILES: N#CCCN(C(=O)C)C(C)C
• InChI: InChI=1S/C8H14N2O/c1-7(2)10(8(3)11)6-4-5-9/h7H,4,6H2,1-3H3
• InChIKey: HKVGAGYVMVALPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-cyanoethyl)-N-(propan-2-yl)acetamide
• IUPAC Traditional name: N-(2-cyanoethyl)-N-isopropylacetamide
• Synonyms: N-(2-cyanoethyl)-N-(propan-2-yl)acetamide

Database IDs

• MDL Number: MFCD16053907
• PubChem SID: 164298963
• PubChem CID: 61586143

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.036608826
• LogD (pH = 7.4): -0.036608312
• Log P: -0.036608305
• Molar Refractivity: 43.19 cm^3
• Polarizability: 16.523924 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 0.108

Product Information

• Purity: 95%