3-(cyclooctylamino)propanenitrile

• ChemBase ID: 7869
• Molecular Formular: C11H20N2
• Molecular Mass: 180.2899
• Monoisotopic Mass: 180.16264865
• SMILES: C1CCCC(CCC1)NCCC#N
• Canonical SMILES: N#CCCNC1CCCCCCC1
• InChI: InChI=1S/C11H20N2/c12-9-6-10-13-11-7-4-2-1-3-5-8-11/h11,13H,1-8,10H2
• InChIKey: PSEDZQTYVJRVRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclooctylamino)propanenitrile
• IUPAC Traditional name: 3-(cyclooctylamino)propanenitrile
• Synonyms: 3-(Cyclooctylamino)propionitrile

Database IDs

• CAS Number: 206559-53-7
• MDL Number: MFCD00060288
• PubChem SID: 160971176
• PubChem CID: 2060578

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5139395
• LogD (pH = 7.4): 1.1688234
• Log P: 2.2684743
• Molar Refractivity: 54.6729 cm^3
• Polarizability: 21.639244 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124°C/1mm
• Density: 0.95

Safety Information

• TSCA Listed: false

Product Information

• Purity: 98%