3-[(oxolan-2-ylmethyl)amino]propanenitrile

• ChemBase ID: 24359
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: N#CCCNCC1OCCC1
• Canonical SMILES: N#CCCNCC1CCCO1
• InChI: InChI=1S/C8H14N2O/c9-4-2-5-10-7-8-3-1-6-11-8/h8,10H,1-3,5-7H2
• InChIKey: ZSKZHSOMHSHFDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(oxolan-2-ylmethyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(oxolan-2-ylmethyl)amino]propanenitrile
• Synonyms: 3-[(Tetrahydro-2-furanylmethyl)amino]-propanenitrile; 3-[(tetrahydrofuran-2-ylmethyl)amino]propanenitrile

Database IDs

• CAS Number: 90322-18-2
• MDL Number: MFCD00121811
• PubChem SID: 160987666
• PubChem CID: 2779328

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0435534
• LogD (pH = 7.4): -0.39323044
• Log P: -0.001344532
• Molar Refractivity: 42.7114 cm^3
• Polarizability: 16.800053 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%