4-(2,4-dichloro-3,5-dimethylphenoxy)piperidine hydrochloride

• ChemBase ID: 20997
• Molecular Formular: C13H18Cl3NO
• Molecular Mass: 310.64712
• Monoisotopic Mass: 309.04539724
• SMILES: c1(c(c(cc(c1Cl)C)OC1CCNCC1)Cl)C.Cl
• Canonical SMILES: Cc1cc(OC2CCNCC2)c(c(c1Cl)C)Cl.Cl
• InChI: InChI=1S/C13H17Cl2NO.ClH/c1-8-7-11(13(15)9(2)12(8)14)17-10-3-5-16-6-4-10;/h7,10,16H,3-6H2,1-2H3;1H
• InChIKey: JGHZPZIGPAGMPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dichloro-3,5-dimethylphenoxy)piperidine hydrochloride
• IUPAC Traditional name: 4-(2,4-dichloro-3,5-dimethylphenoxy)piperidine hydrochloride
• Synonyms: 4-(2,4-Dichloro-3,5-dimethylphenoxy)piperidine hydrochloride

Database IDs

• MDL Number: MFCD12405064
• PubChem SID: 160984304
• PubChem CID: 46735702

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.48686624
• LogD (pH = 7.4): 1.3311855
• Log P: 3.694265
• Molar Refractivity: 72.3696 cm^3
• Polarizability: 28.294432 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false