3-[(oxolan-3-ylmethyl)amino]propanenitrile

• ChemBase ID: 270637
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: N#CCCNCC1COCC1
• Canonical SMILES: N#CCCNCC1COCC1
• InChI: InChI=1S/C8H14N2O/c9-3-1-4-10-6-8-2-5-11-7-8/h8,10H,1-2,4-7H2
• InChIKey: XOIIMBMFUNMUTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(oxolan-3-ylmethyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(oxolan-3-ylmethyl)amino]propanenitrile
• Synonyms: 3-[(oxolan-3-ylmethyl)amino]propanenitrile

Database IDs

• MDL Number: MFCD11166752
• PubChem SID: 164326547
• PubChem CID: 43207692

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9832568
• LogD (pH = 7.4): -1.2533642
• Log P: -0.40115866
• Molar Refractivity: 43.0504 cm^3
• Polarizability: 16.800053 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.895

Product Information

• Purity: 95%