3-(butylamino)propanenitrile

• ChemBase ID: 8673
• Molecular Formular: C7H14N2
• Molecular Mass: 126.19946
• Monoisotopic Mass: 126.11569846
• SMILES: CCCCNCCC#N
• Canonical SMILES: CCCCNCCC#N
• InChI: InChI=1S/C7H14N2/c1-2-3-6-9-7-4-5-8/h9H,2-4,6-7H2,1H3
• InChIKey: FPGVMJDQNJEAJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(butylamino)propanenitrile
• IUPAC Traditional name: 3-(butylamino)propanenitrile
• Synonyms: 3-(n-Butylamino)propionitrile; 3-(butylamino)propanenitrile

Database IDs

• CAS Number: 693-51-6
• MDL Number: MFCD00019853
• PubChem SID: 160971980
• PubChem CID: 136495

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.684451
• LogD (pH = 7.4): 0.044795617
• Log P: 0.9039655
• Molar Refractivity: 38.3303 cm^3
• Polarizability: 14.99472 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104-106°C/10mm
• Density: 0.86

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 99%