4-[2-(2,3,5-trimethylphenoxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46515
• Molecular Formular: C16H26ClNO
• Molecular Mass: 283.83674
• Monoisotopic Mass: 283.17029214
• SMILES: c1(c(c(cc(c1)C)C)C)OCCC1CCNCC1.Cl
• Canonical SMILES: Cc1cc(OCCC2CCNCC2)c(c(c1)C)C.Cl
• InChI: InChI=1S/C16H25NO.ClH/c1-12-10-13(2)14(3)16(11-12)18-9-6-15-4-7-17-8-5-15;/h10-11,15,17H,4-9H2,1-3H3;1H
• InChIKey: FQNRPVNEWNAIOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2,3,5-trimethylphenoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[2-(2,3,5-trimethylphenoxy)ethyl]piperidine hydrochloride
• Synonyms: 2-(4-Piperidinyl)ethyl 2,3,5-trimethylphenyl ether hydrochloride

Database IDs

• MDL Number: MFCD13560402
• PubChem SID: 162051278
• PubChem CID: 56830156

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5952268
• LogD (pH = 7.4): 1.0516168
• Log P: 3.8268125
• Molar Refractivity: 77.2972 cm^3
• Polarizability: 30.01677 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false