3-[4-(2-methylbutan-2-yl)phenoxymethyl]piperidine hydrochloride

• ChemBase ID: 47275
• Molecular Formular: C17H28ClNO
• Molecular Mass: 297.86332
• Monoisotopic Mass: 297.1859422
• SMILES: C(c1ccc(OCC2CNCCC2)cc1)(CC)(C)C.Cl
• Canonical SMILES: CCC(c1ccc(cc1)OCC1CCCNC1)(C)C.Cl
• InChI: InChI=1S/C17H27NO.ClH/c1-4-17(2,3)15-7-9-16(10-8-15)19-13-14-6-5-11-18-12-14;/h7-10,14,18H,4-6,11-13H2,1-3H3;1H
• InChIKey: ULLXQNFEFRKTGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-methylbutan-2-yl)phenoxymethyl]piperidine hydrochloride
• IUPAC Traditional name: 3-[4-(2-methylbutan-2-yl)phenoxymethyl]piperidine hydrochloride
• Synonyms: 3-{[4-(tert-Pentyl)phenoxy]methyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD13561149
• PubChem SID: 162052038
• PubChem CID: 56831132

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.72922796
• LogD (pH = 7.4): 1.3868152
• Log P: 3.9511151
• Molar Refractivity: 80.6637 cm^3
• Polarizability: 32.019115 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false