2-cyano-N-[3-(propan-2-yloxy)propyl]acetamide

• ChemBase ID: 252192
• Molecular Formular: C9H16N2O2
• Molecular Mass: 184.23554
• Monoisotopic Mass: 184.12117776
• SMILES: N#CCC(=O)NCCCOC(C)C
• Canonical SMILES: CC(OCCCNC(=O)CC#N)C
• InChI: InChI=1S/C9H16N2O2/c1-8(2)13-7-3-6-11-9(12)4-5-10/h8H,3-4,6-7H2,1-2H3,(H,11,12)
• InChIKey: JNBXIQGNRWMCOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-[3-(propan-2-yloxy)propyl]acetamide
• IUPAC Traditional name: 2-cyano-N-(3-isopropoxypropyl)acetamide
• Synonyms: 2-cyano-N-(3-isopropoxypropyl)acetamide

Database IDs

• CAS Number: 15029-49-9
• MDL Number: MFCD08256161
• PubChem SID: 164308102
• PubChem CID: 9120712

CALCULATED PROPERTIES

• Acid pKa: 8.490972
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.070509195
• LogD (pH = 7.4): -0.10379619
• Log P: -0.07006774
• Molar Refractivity: 49.7623 cm^3
• Polarizability: 19.079424 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.03

Product Information

• Purity: 95%