3-(2-tert-butylphenoxymethyl)piperidine hydrochloride

• ChemBase ID: 47189
• Molecular Formular: C16H26ClNO
• Molecular Mass: 283.83674
• Monoisotopic Mass: 283.17029214
• SMILES: c1(C(C)(C)C)c(OCC2CNCCC2)cccc1.Cl
• Canonical SMILES: CC(c1ccccc1OCC1CCCNC1)(C)C.Cl
• InChI: InChI=1S/C16H25NO.ClH/c1-16(2,3)14-8-4-5-9-15(14)18-12-13-7-6-10-17-11-13;/h4-5,8-9,13,17H,6-7,10-12H2,1-3H3;1H
• InChIKey: HILHCKWDCILSPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-tert-butylphenoxymethyl)piperidine hydrochloride
• IUPAC Traditional name: 3-(2-tert-butylphenoxymethyl)piperidine hydrochloride
• Synonyms: 2-(tert-Butyl)phenyl 3-piperidinylmethyl ether hydrochloride

Database IDs

• MDL Number: MFCD13561067
• PubChem SID: 162051952
• PubChem CID: 56831061

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.28465927
• LogD (pH = 7.4): 0.94224656
• Log P: 3.5065465
• Molar Refractivity: 76.0627 cm^3
• Polarizability: 30.174532 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