2-chloro-N-(cyclohex-1-en-1-yl)-N-propylacetamide

• ChemBase ID: 246887
• Molecular Formular: C11H18ClNO
• Molecular Mass: 215.71972
• Monoisotopic Mass: 215.10769188
• SMILES: N(C(=O)CCl)(C1=CCCCC1)CCC
• Canonical SMILES: CCCN(C1=CCCCC1)C(=O)CCl
• InChI: InChI=1S/C11H18ClNO/c1-2-8-13(11(14)9-12)10-6-4-3-5-7-10/h6H,2-5,7-9H2,1H3
• InChIKey: HTLYURVLGGCYSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(cyclohex-1-en-1-yl)-N-propylacetamide
• IUPAC Traditional name: 2-chloro-N-(cyclohex-1-en-1-yl)-N-propylacetamide
• Synonyms: 2-chloro-N-cyclohex-1-en-1-yl-N-propylacetamide

Database IDs

• CAS Number: 21417-17-4
• MDL Number: MFCD06655362
• PubChem SID: 164302797
• PubChem CID: 4961982

CALCULATED PROPERTIES

• Acid pKa: 19.067678
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.300752
• LogD (pH = 7.4): 2.300752
• Log P: 2.300752
• Molar Refractivity: 60.7927 cm^3
• Polarizability: 23.053108 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.506

Product Information

• Purity: 95%