3-(3-tert-butylphenoxy)piperidine hydrochloride

• ChemBase ID: 47223
• Molecular Formular: C15H24ClNO
• Molecular Mass: 269.81016
• Monoisotopic Mass: 269.15464207
• SMILES: c1(C(C)(C)C)cc(OC2CNCCC2)ccc1.Cl
• Canonical SMILES: CC(c1cccc(c1)OC1CCCNC1)(C)C.Cl
• InChI: InChI=1S/C15H23NO.ClH/c1-15(2,3)12-6-4-7-13(10-12)17-14-8-5-9-16-11-14;/h4,6-7,10,14,16H,5,8-9,11H2,1-3H3;1H
• InChIKey: QEBXZHYJTHAVQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-tert-butylphenoxy)piperidine hydrochloride
• IUPAC Traditional name: 3-(3-tert-butylphenoxy)piperidine hydrochloride
• Synonyms: 3-[3-(tert-Butyl)phenoxy]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13561100
• PubChem SID: 162051986
• PubChem CID: 53409550

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.29342106
• LogD (pH = 7.4): 1.4117645
• Log P: 3.461792
• Molar Refractivity: 71.1227 cm^3
• Polarizability: 28.327084 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false