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

• ChemBase ID: 46217
• Molecular Formular: C16H25Cl2NO
• Molecular Mass: 318.2818
• Monoisotopic Mass: 317.13131979
• SMILES: c1(c(ccc(c1)Cl)OCCC1NCCCC1)C(C)C.Cl
• Canonical SMILES: Clc1ccc(c(c1)C(C)C)OCCC1CCCCN1.Cl
• InChI: InChI=1S/C16H24ClNO.ClH/c1-12(2)15-11-13(17)6-7-16(15)19-10-8-14-5-3-4-9-18-14;/h6-7,11-12,14,18H,3-5,8-10H2,1-2H3;1H
• InChIKey: WTORWIHGVXXWFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560104
• PubChem SID: 162050980
• PubChem CID: 53408879

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0447832
• LogD (pH = 7.4): 1.6376858
• Log P: 4.270318
• Molar Refractivity: 80.9188 cm^3
• Polarizability: 31.99706 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