1-cyclohexyl-2,5-dimethyl-1H-pyrrole

• ChemBase ID: 231240
• Molecular Formular: C12H19N
• Molecular Mass: 177.28596
• Monoisotopic Mass: 177.15174961
• SMILES: n1(c(ccc1C)C)C1CCCCC1
• Canonical SMILES: Cc1ccc(n1C1CCCCC1)C
• InChI: InChI=1S/C12H19N/c1-10-8-9-11(2)13(10)12-6-4-3-5-7-12/h8-9,12H,3-7H2,1-2H3
• InChIKey: HTMSMLRWXSENLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-2,5-dimethyl-1H-pyrrole
• IUPAC Traditional name: 1-cyclohexyl-2,5-dimethylpyrrole
• Synonyms: 1-Cyclohexyl-2,5-dimethyl-1H-pyrrole

Database IDs

• CAS Number: 24836-02-0
• MDL Number: MFCD03964707
• PubChem SID: 164287150
• PubChem CID: 472065

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4751992
• LogD (pH = 7.4): 3.4751992
• Log P: 3.4751992
• Molar Refractivity: 57.0271 cm^3
• Polarizability: 21.828707 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.243

Product Information

• Purity: 95%