3-(cyclopentylamino)propanenitrile

• ChemBase ID: 7905
• Molecular Formular: C8H14N2
• Molecular Mass: 138.21016
• Monoisotopic Mass: 138.11569846
• SMILES: C1CCC(C1)NCCC#N
• Canonical SMILES: N#CCCNC1CCCC1
• InChI: InChI=1S/C8H14N2/c9-6-3-7-10-8-4-1-2-5-8/h8,10H,1-5,7H2
• InChIKey: YHGZCPAPXDXHCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopentylamino)propanenitrile
• IUPAC Traditional name: 3-(cyclopentylamino)propanenitrile
• Synonyms: 3-(Cyclopentylamino)propionitrile

Database IDs

• CAS Number: 1074-63-1
• MDL Number: MFCD00060286
• PubChem SID: 160971212
• PubChem CID: 2758002

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7383939
• LogD (pH = 7.4): -0.022572067
• Log P: 0.9347683
• Molar Refractivity: 40.8699 cm^3
• Polarizability: 16.10553 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115-116°C/7mm
• Density: 0.95

Safety Information

• TSCA Listed: false

Product Information

• Purity: 99%