3-(nonylamino)propanenitrile

• ChemBase ID: 52523
• Molecular Formular: C12H24N2
• Molecular Mass: 196.33236
• Monoisotopic Mass: 196.19394878
• SMILES: C(#N)CCNCCCCCCCCC
• Canonical SMILES: CCCCCCCCCNCCC#N
• InChI: InChI=1S/C12H24N2/c1-2-3-4-5-6-7-8-11-14-12-9-10-13/h14H,2-9,11-12H2,1H3
• InChIKey: CAFGPNNBWKTIMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(nonylamino)propanenitrile
• IUPAC Traditional name: 3-(nonylamino)propanenitrile
• Synonyms: 3-(Nonylamino)propionitrile

Database IDs

• CAS Number: 91564-96-4
• MDL Number: MFCD00060316
• PubChem SID: 162057286
• PubChem CID: 2760243

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5387142
• LogD (pH = 7.4): 2.2679946
• Log P: 3.126809
• Molar Refractivity: 61.3353 cm^3
• Polarizability: 24.221981 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.85

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%