3-[(oxan-4-yl)amino]propanenitrile

• ChemBase ID: 270365
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: N#CCCNC1CCOCC1
• Canonical SMILES: N#CCCNC1CCOCC1
• InChI: InChI=1S/C8H14N2O/c9-4-1-5-10-8-2-6-11-7-3-8/h8,10H,1-3,5-7H2
• InChIKey: MUIFDVRFDYOKCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(oxan-4-yl)amino]propanenitrile
• IUPAC Traditional name: 3-(oxan-4-ylamino)propanenitrile
• Synonyms: 3-(oxan-4-ylamino)propanenitrile

Database IDs

• MDL Number: MFCD12087698
• PubChem SID: 164326275
• PubChem CID: 43608580

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9633467
• LogD (pH = 7.4): -1.2290847
• Log P: -0.45874748
• Molar Refractivity: 42.9322 cm^3
• Polarizability: 16.800053 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.085

Product Information

• Purity: 95%