3-(2,3,5-trimethylphenoxy)piperidine

• ChemBase ID: 20857
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: c1(c(c(cc(c1)C)C)C)OC1CNCCC1
• Canonical SMILES: Cc1cc(OC2CCCNC2)c(c(c1)C)C
• InChI: InChI=1S/C14H21NO/c1-10-7-11(2)12(3)14(8-10)16-13-5-4-6-15-9-13/h7-8,13,15H,4-6,9H2,1-3H3
• InChIKey: NMIUPOLTNYMFEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3,5-trimethylphenoxy)piperidine
• IUPAC Traditional name: 3-(2,3,5-trimethylphenoxy)piperidine
• Synonyms: 3-(2,3,5-Trimethylphenoxy)piperidine

Database IDs

• MDL Number: MFCD08688563
• PubChem SID: 160984164
• PubChem CID: 45075391

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.28611308
• LogD (pH = 7.4): 1.3917806
• Log P: 3.4569998
• Molar Refractivity: 67.5804 cm^3
• Polarizability: 26.324532 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false