2-cyano-N-(3-ethoxypropyl)acetamide

• ChemBase ID: 229102
• Molecular Formular: C8H14N2O2
• Molecular Mass: 170.20896
• Monoisotopic Mass: 170.1055277
• SMILES: N#CCC(=O)NCCCOCC
• Canonical SMILES: CCOCCCNC(=O)CC#N
• InChI: InChI=1S/C8H14N2O2/c1-2-12-7-3-6-10-8(11)4-5-9/h2-4,6-7H2,1H3,(H,10,11)
• InChIKey: CYXWZTKRUQZGBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(3-ethoxypropyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(3-ethoxypropyl)acetamide
• Synonyms: 2-Cyano-N-(3-ethoxy-propyl)-acetamide

Database IDs

• CAS Number: 15029-47-7
• MDL Number: MFCD02725442
• PubChem SID: 164285012
• PubChem CID: 2377097

CALCULATED PROPERTIES

• Acid pKa: 8.487655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48708722
• LogD (pH = 7.4): -0.5205902
• Log P: -0.48664278
• Molar Refractivity: 45.3435 cm^3
• Polarizability: 17.248987 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C
• Hydrophobicity(logP): -0.339

Product Information

• Purity: 95%