4-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]piperidine hydrochloride

• ChemBase ID: 47002
• Molecular Formular: C16H25Cl2NO
• Molecular Mass: 318.2818
• Monoisotopic Mass: 317.13131979
• SMILES: c1(c(cc(C(CC)(C)C)cc1)Cl)OC1CCNCC1.Cl
• Canonical SMILES: CCC(c1ccc(c(c1)Cl)OC1CCNCC1)(C)C.Cl
• InChI: InChI=1S/C16H24ClNO.ClH/c1-4-16(2,3)12-5-6-15(14(17)11-12)19-13-7-9-18-10-8-13;/h5-6,11,13,18H,4,7-10H2,1-3H3;1H
• InChIKey: AFWJZODJLXVTTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]piperidine hydrochloride
• IUPAC Traditional name: 4-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]piperidine hydrochloride
• Synonyms: 4-[2-Chloro-4-(tert-pentyl)phenoxy]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560889
• PubChem SID: 162051765
• PubChem CID: 56830874

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8456037
• LogD (pH = 7.4): 1.6899229
• Log P: 4.0530024
• Molar Refractivity: 80.7493 cm^3
• Polarizability: 32.021694 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