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

• ChemBase ID: 306462
• Molecular Formular: C12H20N2
• Molecular Mass: 192.3006
• Monoisotopic Mass: 192.16264865
• SMILES: n1(c(ccc1C)C)CC1CCNCC1
• Canonical SMILES: Cc1ccc(n1CC1CCNCC1)C
• InChI: InChI=1S/C12H20N2/c1-10-3-4-11(2)14(10)9-12-5-7-13-8-6-12/h3-4,12-13H,5-9H2,1-2H3
• InChIKey: RMANVGUXWRCNTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 690632-77-0
• MDL Number: MFCD03406837

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.451186
• LogD (pH = 7.4): -0.99180776
• Log P: 1.7802876
• Molar Refractivity: 60.9873 cm^3
• Polarizability: 23.349531 Å^3
• Polar Surface Area: 16.96 Å^2