4-[2-(2,4-di-tert-butylphenoxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46151
• Molecular Formular: C21H36ClNO
• Molecular Mass: 353.96964
• Monoisotopic Mass: 353.24854246
• SMILES: c1(cc(C(C)(C)C)ccc1OCCC1CCNCC1)C(C)(C)C.Cl
• Canonical SMILES: CC(c1cc(ccc1OCCC1CCNCC1)C(C)(C)C)(C)C.Cl
• InChI: InChI=1S/C21H35NO.ClH/c1-20(2,3)17-7-8-19(18(15-17)21(4,5)6)23-14-11-16-9-12-22-13-10-16;/h7-8,15-16,22H,9-14H2,1-6H3;1H
• InChIKey: FKPXFXQHVMRJEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2,4-di-tert-butylphenoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[2-(2,4-di-tert-butylphenoxy)ethyl]piperidine hydrochloride
• Synonyms: 4-{2-[2,4-Di(tert-butyl)phenoxy]ethyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560038
• PubChem SID: 162050914
• PubChem CID: 56829653

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1450753
• LogD (pH = 7.4): 2.6014652
• Log P: 5.376661
• Molar Refractivity: 99.5054 cm^3
• Polarizability: 39.323456 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false