3-(pentylamino)propanenitrile

• ChemBase ID: 52178
• Molecular Formular: C8H16N2
• Molecular Mass: 140.22604
• Monoisotopic Mass: 140.13134852
• SMILES: C(#N)CCNCCCCC
• Canonical SMILES: CCCCCNCCC#N
• InChI: InChI=1S/C8H16N2/c1-2-3-4-7-10-8-5-6-9/h10H,2-5,7-8H2,1H3
• InChIKey: USJGCZUFFGVFMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pentylamino)propanenitrile
• IUPAC Traditional name: 3-(pentylamino)propanenitrile
• Synonyms: 3-(Pentylamino)propionitrile

Database IDs

• CAS Number: 59676-91-4
• MDL Number: MFCD00070654
• PubChem SID: 162056941
• PubChem CID: 2760311

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2395658
• LogD (pH = 7.4): 0.48971418
• Log P: 1.3485341
• Molar Refractivity: 42.9313 cm^3
• Polarizability: 16.83952 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 129°C/20mm
• Density: 0.87

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%