4-(2,4-dimethylphenoxymethyl)piperidine

• ChemBase ID: 20769
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: c1(c(OCC2CCNCC2)ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)OCC1CCNCC1
• InChI: InChI=1S/C14H21NO/c1-11-3-4-14(12(2)9-11)16-10-13-5-7-15-8-6-13/h3-4,9,13,15H,5-8,10H2,1-2H3
• InChIKey: FRGFABJGAGYUNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dimethylphenoxymethyl)piperidine
• IUPAC Traditional name: 4-(2,4-dimethylphenoxymethyl)piperidine
• Synonyms: 4-[(2,4-Dimethylphenoxy)methyl]piperidine

Database IDs

• MDL Number: MFCD08687652
• PubChem SID: 160984076
• PubChem CID: 24697209

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2846446
• LogD (pH = 7.4): 0.17612618
• Log P: 2.9467762
• Molar Refractivity: 67.578 cm^3
• Polarizability: 26.404173 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