3-{[2-(cyclohex-1-en-1-yl)ethyl]amino}propanenitrile

• ChemBase ID: 24365
• Molecular Formular: C11H18N2
• Molecular Mass: 178.27402
• Monoisotopic Mass: 178.14699859
• SMILES: N#CCCNCCC1=CCCCC1
• Canonical SMILES: N#CCCNCCC1=CCCCC1
• InChI: InChI=1S/C11H18N2/c12-8-4-9-13-10-7-11-5-2-1-3-6-11/h5,13H,1-4,6-7,9-10H2
• InChIKey: UAWLOZLTXUSUHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(cyclohex-1-en-1-yl)ethyl]amino}propanenitrile
• IUPAC Traditional name: 3-{[2-(cyclohex-1-en-1-yl)ethyl]amino}propanenitrile
• Synonyms: 3-{[2-(1-Cyclohexen-1-yl)ethyl]-amino}propanenitrile

Database IDs

• MDL Number: MFCD10687290
• PubChem SID: 160987672
• PubChem CID: 28307057

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8756064
• LogD (pH = 7.4): 0.8578792
• Log P: 1.6553851
• Molar Refractivity: 55.7297 cm^3
• Polarizability: 21.40262 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false