2-[2-(2-chloro-5-methylphenoxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46477
• Molecular Formular: C14H21Cl2NO
• Molecular Mass: 290.22864
• Monoisotopic Mass: 289.10001966
• SMILES: c1(c(ccc(c1)C)Cl)OCCC1NCCCC1.Cl
• Canonical SMILES: Cc1ccc(c(c1)OCCC1CCCCN1)Cl.Cl
• InChI: InChI=1S/C14H20ClNO.ClH/c1-11-5-6-13(15)14(10-11)17-9-7-12-4-2-3-8-16-12;/h5-6,10,12,16H,2-4,7-9H2,1H3;1H
• InChIKey: MRDNPZXDHOIVAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-chloro-5-methylphenoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 2-[2-(2-chloro-5-methylphenoxy)ethyl]piperidine hydrochloride
• Synonyms: 2-[2-(2-Chloro-5-methylphenoxy)ethyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560364
• PubChem SID: 162051240
• PubChem CID: 56830107

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.31319544
• LogD (pH = 7.4): 0.90609825
• Log P: 3.5387301
• Molar Refractivity: 71.7692 cm^3
• Polarizability: 28.335579 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