3-[2-chloro-4-(propan-2-yl)phenoxy]piperidine hydrochloride

• ChemBase ID: 46961
• Molecular Formular: C14H21Cl2NO
• Molecular Mass: 290.22864
• Monoisotopic Mass: 289.10001966
• SMILES: c1(c(cc(cc1)C(C)C)Cl)OC1CNCCC1.Cl
• Canonical SMILES: Clc1cc(ccc1OC1CCCNC1)C(C)C.Cl
• InChI: InChI=1S/C14H20ClNO.ClH/c1-10(2)11-5-6-14(13(15)8-11)17-12-4-3-7-16-9-12;/h5-6,8,10,12,16H,3-4,7,9H2,1-2H3;1H
• InChIKey: ABIKXRBVWGKFDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-chloro-4-(propan-2-yl)phenoxy]piperidine hydrochloride
• IUPAC Traditional name: 3-(2-chloro-4-isopropylphenoxy)piperidine hydrochloride
• Synonyms: 3-(2-Chloro-4-isopropylphenoxy)piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560848
• PubChem SID: 162051724
• PubChem CID: 56830803

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6030021
• LogD (pH = 7.4): 1.747949
• Log P: 3.7657895
• Molar Refractivity: 71.4524 cm^3
• Polarizability: 28.336746 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