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

• ChemBase ID: 24364
• Molecular Formular: C11H20N2O
• Molecular Mass: 196.2893
• Monoisotopic Mass: 196.15756327
• SMILES: C(=O)(CCNCCC1=CCCCC1)N
• Canonical SMILES: NC(=O)CCNCCC1=CCCCC1
• InChI: InChI=1S/C11H20N2O/c12-11(14)7-9-13-8-6-10-4-2-1-3-5-10/h4,13H,1-3,5-9H2,(H2,12,14)
• InChIKey: WSIDHIOEDOCJJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06349064
• PubChem SID: 160987671
• PubChem CID: 5227635

CALCULATED PROPERTIES

• Acid pKa: 16.722565
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4161181
• LogD (pH = 7.4): -1.5637896
• Log P: 0.79049367
• Molar Refractivity: 58.5726 cm^3
• Polarizability: 22.755384 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false