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

• ChemBase ID: 47004
• Molecular Formular: C17H27Cl2NO
• Molecular Mass: 332.30838
• Monoisotopic Mass: 331.14696985
• SMILES: c1(cc(c(OCC2CCNCC2)cc1)Cl)C(CC)(C)C.Cl
• Canonical SMILES: CCC(c1ccc(c(c1)Cl)OCC1CCNCC1)(C)C.Cl
• InChI: InChI=1S/C17H26ClNO.ClH/c1-4-17(2,3)14-5-6-16(15(18)11-14)20-12-13-7-9-19-10-8-13;/h5-6,11,13,19H,4,7-10,12H2,1-3H3;1H
• InChIKey: MVYYSCHYETWCNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560891
• PubChem SID: 162051767
• PubChem CID: 53410033

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2821822
• LogD (pH = 7.4): 1.7429531
• Log P: 4.513603
• Molar Refractivity: 85.5673 cm^3
• Polarizability: 33.865276 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