3-(2-tert-butyl-4-chlorophenoxymethyl)piperidine hydrochloride

• ChemBase ID: 47008
• Molecular Formular: C16H25Cl2NO
• Molecular Mass: 318.2818
• Monoisotopic Mass: 317.13131979
• SMILES: c1(C(C)(C)C)c(OCC2CNCCC2)ccc(c1)Cl.Cl
• Canonical SMILES: Clc1ccc(c(c1)C(C)(C)C)OCC1CCCNC1.Cl
• InChI: InChI=1S/C16H24ClNO.ClH/c1-16(2,3)14-9-13(17)6-7-15(14)19-11-12-5-4-8-18-10-12;/h6-7,9,12,18H,4-5,8,10-11H2,1-3H3;1H
• InChIKey: PGBVNMQWKYAWTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-tert-butyl-4-chlorophenoxymethyl)piperidine hydrochloride
• IUPAC Traditional name: 3-(2-tert-butyl-4-chlorophenoxymethyl)piperidine hydrochloride
• Synonyms: 3-{[2-(tert-Butyl)-4-chlorophenoxy]-methyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560895
• PubChem SID: 162051771
• PubChem CID: 53409578

CALCULATED PROPERTIES

• Polarizability: 31.996326 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.88870394
• LogD (pH = 7.4): 1.5462912
• Log P: 4.110591
• Molar Refractivity: 80.8675 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false