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

• ChemBase ID: 24454
• Molecular Formular: C13H24N2O
• Molecular Mass: 224.34246
• Monoisotopic Mass: 224.1888634
• SMILES: C(=O)(CCNCCC1=CCCCC1)NCC
• Canonical SMILES: CCNC(=O)CCNCCC1=CCCCC1
• InChI: InChI=1S/C13H24N2O/c1-2-15-13(16)9-11-14-10-8-12-6-4-3-5-7-12/h6,14H,2-5,7-11H2,1H3,(H,15,16)
• InChIKey: VGTBTTSOFFVETJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687341
• PubChem SID: 160987761
• PubChem CID: 28307150

CALCULATED PROPERTIES

• Acid pKa: 16.250256
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8356067
• LogD (pH = 7.4): -0.98300153
• Log P: 1.3709778
• Molar Refractivity: 68.2179 cm^3
• Polarizability: 26.443037 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false