4-(2,5-dimethyl-1H-pyrrol-1-yl)piperidine

• ChemBase ID: 266222
• Molecular Formular: C11H18N2
• Molecular Mass: 178.27402
• Monoisotopic Mass: 178.14699859
• SMILES: n1(c(ccc1C)C)C1CCNCC1
• Canonical SMILES: Cc1ccc(n1C1CCNCC1)C
• InChI: InChI=1S/C11H18N2/c1-9-3-4-10(2)13(9)11-5-7-12-8-6-11/h3-4,11-12H,5-8H2,1-2H3
• InChIKey: LFUQYNQNHALJCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethyl-1H-pyrrol-1-yl)piperidine
• IUPAC Traditional name: 4-(2,5-dimethylpyrrol-1-yl)piperidine
• Synonyms: 4-(2,5-dimethyl-1H-pyrrol-1-yl)piperidine

Database IDs

• MDL Number: MFCD11858457
• PubChem SID: 164322132
• PubChem CID: 22557716

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.2927175
• Log P: 1.3196868
• Molar Refractivity: 56.1693 cm^3
• Polarizability: 21.503328 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.9048245

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.824

Product Information

• Purity: 95%