2-amino-3-(oxan-4-yloxy)propanenitrile

• ChemBase ID: 248144
• Molecular Formular: C8H14N2O2
• Molecular Mass: 170.20896
• Monoisotopic Mass: 170.1055277
• SMILES: N#CC(COC1CCOCC1)N
• Canonical SMILES: NC(C#N)COC1CCOCC1
• InChI: InChI=1S/C8H14N2O2/c9-5-7(10)6-12-8-1-3-11-4-2-8/h7-8H,1-4,6,10H2
• InChIKey: DXTVLWDKMOWUJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(oxan-4-yloxy)propanenitrile
• IUPAC Traditional name: 2-amino-3-(oxan-4-yloxy)propanenitrile
• Synonyms: 2-amino-3-(oxan-4-yloxy)propanenitrile

Database IDs

• MDL Number: MFCD16138590
• PubChem SID: 164304054
• PubChem CID: 61922142

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5827792
• LogD (pH = 7.4): -0.9803669
• Log P: -0.96335983
• Molar Refractivity: 44.247 cm^3
• Polarizability: 17.518492 Å^3
• Polar Surface Area: 68.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.013

Product Information

• Purity: 95%