4-(2,3,5-trimethylphenoxy)piperidine hydrochloride

• ChemBase ID: 20950
• Molecular Formular: C14H22ClNO
• Molecular Mass: 255.78358
• Monoisotopic Mass: 255.13899201
• SMILES: c1(c(c(cc(c1)C)C)C)OC1CCNCC1.Cl
• Canonical SMILES: Cc1cc(OC2CCNCC2)c(c(c1)C)C.Cl
• InChI: InChI=1S/C14H21NO.ClH/c1-10-8-11(2)12(3)14(9-10)16-13-4-6-15-7-5-13;/h8-9,13,15H,4-7H2,1-3H3;1H
• InChIKey: VXDSXQWFAHTHEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3,5-trimethylphenoxy)piperidine hydrochloride
• IUPAC Traditional name: 4-(2,3,5-trimethylphenoxy)piperidine hydrochloride
• Synonyms: 4-(2,3,5-Trimethylphenoxy)piperidine hydrochloride

Database IDs

• MDL Number: MFCD11845773
• PubChem SID: 160984257
• PubChem CID: 46735680

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.20780179
• LogD (pH = 7.4): 0.6365169
• Log P: 2.9995968
• Molar Refractivity: 67.8012 cm^3
• Polarizability: 26.324587 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