3-(hexylamino)propanenitrile

• ChemBase ID: 8674
• Molecular Formular: C9H18N2
• Molecular Mass: 154.25262
• Monoisotopic Mass: 154.14699859
• SMILES: C(#N)CCNCCCCCC
• Canonical SMILES: CCCCCCNCCC#N
• InChI: InChI=1S/C9H18N2/c1-2-3-4-5-8-11-9-6-7-10/h11H,2-6,8-9H2,1H3
• InChIKey: IBFRLHYBIOCBTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hexylamino)propanenitrile
• IUPAC Traditional name: 3-(hexylamino)propanenitrile
• Synonyms: 3-(Hexylamino)propionitrile

Database IDs

• CAS Number: 55490-85-2
• MDL Number: MFCD00060315
• PubChem SID: 160971981
• PubChem CID: 557761

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7949919
• LogD (pH = 7.4): 0.93428874
• Log P: 1.7931027
• Molar Refractivity: 47.5323 cm^3
• Polarizability: 18.684736 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130-134°C/12mm
• Density: 0.86

Safety Information

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

Product Information

• Purity: 99%