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

• ChemBase ID: 46233
• Molecular Formular: C18H29Cl2NO
• Molecular Mass: 346.33496
• Monoisotopic Mass: 345.16261991
• SMILES: c1(cc(c(cc1)OCCC1NCCCC1)Cl)C(CC)(C)C.Cl
• Canonical SMILES: CCC(c1ccc(c(c1)Cl)OCCC1CCCCN1)(C)C.Cl
• InChI: InChI=1S/C18H28ClNO.ClH/c1-4-18(2,3)14-8-9-17(16(19)13-14)21-12-10-15-7-5-6-11-20-15;/h8-9,13,15,20H,4-7,10-12H2,1-3H3;1H
• InChIKey: OYYKADJUZTZENJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560120
• PubChem SID: 162050996
• PubChem CID: 53408956

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.789399
• LogD (pH = 7.4): 2.3823018
• Log P: 5.0149336
• Molar Refractivity: 89.9949 cm^3
• Polarizability: 35.70914 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false