2-(dimethylamino)-2-(5-methylfuran-2-yl)acetonitrile

• ChemBase ID: 38183
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: o1c(ccc1C(C#N)N(C)C)C
• Canonical SMILES: N#CC(c1ccc(o1)C)N(C)C
• InChI: InChI=1S/C9H12N2O/c1-7-4-5-9(12-7)8(6-10)11(2)3/h4-5,8H,1-3H3
• InChIKey: ULNIHHSWBRVGMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(5-methylfuran-2-yl)acetonitrile
• IUPAC Traditional name: 2-(dimethylamino)-2-(5-methylfuran-2-yl)acetonitrile
• Synonyms: (Dimethylamino)(5-methyl-2-furyl)acetonitrile

Database IDs

• MDL Number: MFCD12028475
• PubChem SID: 161001490
• PubChem CID: 25220866

CALCULATED PROPERTIES

• Acid pKa: 12.413638
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8807857
• LogD (pH = 7.4): 0.9217862
• Log P: 0.922339
• Molar Refractivity: 46.9505 cm^3
• Polarizability: 17.688183 Å^3
• Polar Surface Area: 40.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false