3-[(3-methoxypropyl)amino]propanenitrile

• ChemBase ID: 24280
• Molecular Formular: C7H14N2O
• Molecular Mass: 142.19886
• Monoisotopic Mass: 142.11061308
• SMILES: N#CCCNCCCOC
• Canonical SMILES: COCCCNCCC#N
• InChI: InChI=1S/C7H14N2O/c1-10-7-3-6-9-5-2-4-8/h9H,2-3,5-7H2,1H3
• InChIKey: JNBKAIIIDBPNCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-methoxypropyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(3-methoxypropyl)amino]propanenitrile
• Synonyms: 3-[(3-Methoxypropyl)amino]propanenitrile

Database IDs

• MDL Number: MFCD10687250
• PubChem SID: 160987587
• PubChem CID: 20288956

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8298683
• LogD (pH = 7.4): -1.0974832
• Log P: -0.40694934
• Molar Refractivity: 40.3656 cm^3
• Polarizability: 15.68539 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false