2-(5-ethylfuran-2-yl)-4-methylpiperidine

• ChemBase ID: 285020
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: c1(oc(cc1)CC)C1NCCC(C1)C
• Canonical SMILES: CCc1ccc(o1)C1NCCC(C1)C
• InChI: InChI=1S/C12H19NO/c1-3-10-4-5-12(14-10)11-8-9(2)6-7-13-11/h4-5,9,11,13H,3,6-8H2,1-2H3
• InChIKey: TVXUKQIKMWSFQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-ethylfuran-2-yl)-4-methylpiperidine
• IUPAC Traditional name: 2-(5-ethylfuran-2-yl)-4-methylpiperidine
• Synonyms: 2-(5-ethylfuran-2-yl)-4-methylpiperidine

Database IDs

• MDL Number: MFCD20731188
• PubChem SID: 180670551
• PubChem CID: 56828074

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.30387515
• LogD (pH = 7.4): 1.3646653
• Log P: 2.5110774
• Molar Refractivity: 57.7314 cm^3
• Polarizability: 22.645784 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.216

Product Information

• Purity: 95%