3-(2,4-di-tert-butylphenoxymethyl)piperidine hydrochloride

• ChemBase ID: 46903
• Molecular Formular: C20H34ClNO
• Molecular Mass: 339.94306
• Monoisotopic Mass: 339.23289239
• SMILES: c1(cc(C(C)(C)C)ccc1OCC1CNCCC1)C(C)(C)C.Cl
• Canonical SMILES: CC(c1cc(ccc1OCC1CCCNC1)C(C)(C)C)(C)C.Cl
• InChI: InChI=1S/C20H33NO.ClH/c1-19(2,3)16-9-10-18(17(12-16)20(4,5)6)22-14-15-8-7-11-21-13-15;/h9-10,12,15,21H,7-8,11,13-14H2,1-6H3;1H
• InChIKey: QSUUNFRFRQNDIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-di-tert-butylphenoxymethyl)piperidine hydrochloride
• IUPAC Traditional name: 3-(2,4-di-tert-butylphenoxymethyl)piperidine hydrochloride
• Synonyms: 3-{[2,4-Di(tert-butyl)phenoxy]methyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560790
• PubChem SID: 162051666
• PubChem CID: 56830717

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8297156
• LogD (pH = 7.4): 2.4873028
• Log P: 5.051603
• Molar Refractivity: 94.7286 cm^3
• Polarizability: 37.47691 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false