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

• ChemBase ID: 47044
• Molecular Formular: C17H28ClNO
• Molecular Mass: 297.86332
• Monoisotopic Mass: 297.1859422
• SMILES: c1(C(C)(C)C)c(OCC2CCNCC2)ccc(c1)C.Cl
• Canonical SMILES: Cc1ccc(c(c1)C(C)(C)C)OCC1CCNCC1.Cl
• InChI: InChI=1S/C17H27NO.ClH/c1-13-5-6-16(15(11-13)17(2,3)4)19-12-14-7-9-18-10-8-14;/h5-6,11,14,18H,7-10,12H2,1-4H3;1H
• InChIKey: BPALNRBYAYBWPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560931
• PubChem SID: 162051807
• PubChem CID: 53410024

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.74699026
• LogD (pH = 7.4): 1.207761
• Log P: 3.9784112
• Molar Refractivity: 81.2027 cm^3
• Polarizability: 31.940203 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