4-(2,3,5-trimethylphenoxymethyl)piperidine

• ChemBase ID: 20768
• Molecular Formular: C15H23NO
• Molecular Mass: 233.34922
• Monoisotopic Mass: 233.17796436
• SMILES: c1(c(c(cc(c1)C)C)C)OCC1CCNCC1
• Canonical SMILES: Cc1cc(OCC2CCNCC2)c(c(c1)C)C
• InChI: InChI=1S/C15H23NO/c1-11-8-12(2)13(3)15(9-11)17-10-14-4-6-16-7-5-14/h8-9,14,16H,4-7,10H2,1-3H3
• InChIKey: FBUMFEYODWTIFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3,5-trimethylphenoxymethyl)piperidine
• IUPAC Traditional name: 4-(2,3,5-trimethylphenoxymethyl)piperidine
• Synonyms: 4-[(2,3,5-Trimethylphenoxy)methyl]piperidine

Database IDs

• MDL Number: MFCD08688562
• PubChem SID: 160984075
• PubChem CID: 26191040

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.22877678
• LogD (pH = 7.4): 0.6895476
• Log P: 3.4601977
• Molar Refractivity: 72.6192 cm^3
• Polarizability: 28.170689 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false