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

• ChemBase ID: 46904
• Molecular Formular: C20H34ClNO
• Molecular Mass: 339.94306
• Monoisotopic Mass: 339.23289239
• SMILES: c1(cc(C(C)(C)C)ccc1OCC1CCNCC1)C(C)(C)C.Cl
• Canonical SMILES: CC(c1cc(ccc1OCC1CCNCC1)C(C)(C)C)(C)C.Cl
• InChI: InChI=1S/C20H33NO.ClH/c1-19(2,3)16-7-8-18(17(13-16)20(4,5)6)22-14-15-9-11-21-12-10-15;/h7-8,13,15,21H,9-12,14H2,1-6H3;1H
• InChIKey: GFQWSJMDSZMPTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560791
• PubChem SID: 162051667
• PubChem CID: 56830719

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7786251
• LogD (pH = 7.4): 2.2393959
• Log P: 5.010046
• Molar Refractivity: 94.8274 cm^3
• Polarizability: 37.476913 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