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

• ChemBase ID: 47012
• Molecular Formular: C15H23Cl2NO
• Molecular Mass: 304.25522
• Monoisotopic Mass: 303.11566972
• SMILES: c1(c(cc(C(C)(C)C)cc1)Cl)OC1CCNCC1.Cl
• Canonical SMILES: Clc1cc(ccc1OC1CCNCC1)C(C)(C)C.Cl
• InChI: InChI=1S/C15H22ClNO.ClH/c1-15(2,3)11-4-5-14(13(16)10-11)18-12-6-8-17-9-7-12;/h4-5,10,12,17H,6-9H2,1-3H3;1H
• InChIKey: NZRUTSDEWZONIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560899
• PubChem SID: 162051775
• PubChem CID: 56830886

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.40103504
• LogD (pH = 7.4): 1.2453542
• Log P: 3.6084337
• Molar Refractivity: 76.1483 cm^3
• Polarizability: 30.17871 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