3-[(1-methylpiperidin-4-yl)oxy]propanenitrile

• ChemBase ID: 60578
• Molecular Formular: C9H16N2O
• Molecular Mass: 168.23614
• Monoisotopic Mass: 168.12626314
• SMILES: C1N(CCC(C1)OCCC#N)C
• Canonical SMILES: CN1CCC(CC1)OCCC#N
• InChI: InChI=1S/C9H16N2O/c1-11-6-3-9(4-7-11)12-8-2-5-10/h9H,2-4,6-8H2,1H3
• InChIKey: IFHVVMKRLUAJSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-methylpiperidin-4-yl)oxy]propanenitrile
• IUPAC Traditional name: 3-[(1-methylpiperidin-4-yl)oxy]propanenitrile
• Synonyms: 3-[(1-Methylpiperidin-4-yl)oxy]propanenitrile

Database IDs

• MDL Number: MFCD19103485
• PubChem SID: 162026319
• PubChem CID: 56760820

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.274347
• LogD (pH = 7.4): -1.6788362
• Log P: -0.07569952
• Molar Refractivity: 48.2269 cm^3
• Polarizability: 18.639002 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false