2-[(furan-2-ylmethyl)amino]-2-methylpropanenitrile

• ChemBase ID: 233785
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: N#CC(NCc1occc1)(C)C
• Canonical SMILES: N#CC(NCc1ccco1)(C)C
• InChI: InChI=1S/C9H12N2O/c1-9(2,7-10)11-6-8-4-3-5-12-8/h3-5,11H,6H2,1-2H3
• InChIKey: IRXMMSNGPVZGDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(furan-2-ylmethyl)amino]-2-methylpropanenitrile
• IUPAC Traditional name: 2-[(furan-2-ylmethyl)amino]-2-methylpropanenitrile
• Synonyms: 2-[(2-furylmethyl)amino]-2-methylpropanenitrile

Database IDs

• MDL Number: MFCD05263183
• PubChem SID: 164289695
• PubChem CID: 2113352

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1112648
• LogD (pH = 7.4): 1.1290718
• Log P: 1.1293036
• Molar Refractivity: 45.968 cm^3
• Polarizability: 17.765356 Å^3
• Polar Surface Area: 48.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.634

Product Information

• Purity: 95%