4-(2-tert-butyl-4-methylphenoxy)piperidine hydrochloride

• ChemBase ID: 47042
• Molecular Formular: C16H26ClNO
• Molecular Mass: 283.83674
• Monoisotopic Mass: 283.17029214
• SMILES: c1(c(OC2CCNCC2)ccc(c1)C)C(C)(C)C.Cl
• Canonical SMILES: Cc1ccc(c(c1)C(C)(C)C)OC1CCNCC1.Cl
• InChI: InChI=1S/C16H25NO.ClH/c1-12-5-6-15(14(11-12)16(2,3)4)18-13-7-9-17-10-8-13;/h5-6,11,13,17H,7-10H2,1-4H3;1H
• InChIKey: FQVCVSGWLFSDTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-tert-butyl-4-methylphenoxy)piperidine hydrochloride
• IUPAC Traditional name: 4-(2-tert-butyl-4-methylphenoxy)piperidine hydrochloride
• Synonyms: 4-[2-(tert-Butyl)-4-methylphenoxy]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560929
• PubChem SID: 162051805
• PubChem CID: 56830922

CALCULATED PROPERTIES

• Molar Refractivity: 76.3847 cm^3
• Polarizability: 30.093771 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.31041172
• LogD (pH = 7.4): 1.1547304
• Log P: 3.5178103

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false