3-{2-[4-(2-methylbutan-2-yl)phenoxy]ethyl}piperidine hydrochloride

• ChemBase ID: 46660
• Molecular Formular: C18H30ClNO
• Molecular Mass: 311.8899
• Monoisotopic Mass: 311.20159227
• SMILES: C(c1ccc(cc1)OCCC1CNCCC1)(CC)(C)C.Cl
• Canonical SMILES: CCC(c1ccc(cc1)OCCC1CCCNC1)(C)C.Cl
• InChI: InChI=1S/C18H29NO.ClH/c1-4-18(2,3)16-7-9-17(10-8-16)20-13-11-15-6-5-12-19-14-15;/h7-10,15,19H,4-6,11-14H2,1-3H3;1H
• InChIKey: ALHOBDRIHFZAFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560547
• PubChem SID: 162051423
• PubChem CID: 56830349

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.119805
• LogD (pH = 7.4): 1.495855
• Log P: 4.354127
• Molar Refractivity: 85.3635 cm^3
• Polarizability: 33.865566 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false