2-{2-[(2,4-dichloronaphthalen-1-yl)oxy]ethyl}piperidine hydrochloride

• ChemBase ID: 46133
• Molecular Formular: C17H20Cl3NO
• Molecular Mass: 360.7058
• Monoisotopic Mass: 359.06104731
• SMILES: c12c(c(cc(c1cccc2)Cl)Cl)OCCC1NCCCC1.Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1OCCC1CCCCN1)cccc2.Cl
• InChI: InChI=1S/C17H19Cl2NO.ClH/c18-15-11-16(19)17(14-7-2-1-6-13(14)15)21-10-8-12-5-3-4-9-20-12;/h1-2,6-7,11-12,20H,3-5,8-10H2;1H
• InChIKey: SMTCEOXTYAYYGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2,4-dichloronaphthalen-1-yl)oxy]ethyl}piperidine hydrochloride
• IUPAC Traditional name: 2-{2-[(2,4-dichloronaphthalen-1-yl)oxy]ethyl}piperidine hydrochloride
• Synonyms: 2-{2-[(2,4-Dichloro-1-naphthyl)oxy]-ethyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560020
• PubChem SID: 162050896
• PubChem CID: 53408941

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3932955
• LogD (pH = 7.4): 1.9861984
• Log P: 4.61883
• Molar Refractivity: 87.983 cm^3
• Polarizability: 35.955967 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