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

• ChemBase ID: 24453
• Molecular Formular: C12H22N2O
• Molecular Mass: 210.31588
• Monoisotopic Mass: 210.17321333
• SMILES: C(=O)(CCNCCC1=CCCCC1)NC
• Canonical SMILES: CNC(=O)CCNCCC1=CCCCC1
• InChI: InChI=1S/C12H22N2O/c1-13-12(15)8-10-14-9-7-11-5-3-2-4-6-11/h5,14H,2-4,6-10H2,1H3,(H,13,15)
• InChIKey: YFOOQYCLUUIQJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687340
• PubChem SID: 160987760
• PubChem CID: 28307148

CALCULATED PROPERTIES

• Acid pKa: 16.321592
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1924152
• LogD (pH = 7.4): -1.3398159
• Log P: 1.0141697
• Molar Refractivity: 63.4693 cm^3
• Polarizability: 24.59899 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false