3-(2,4-di-tert-butylphenoxy)piperidine hydrochloride

• ChemBase ID: 46901
• Molecular Formular: C19H32ClNO
• Molecular Mass: 325.91648
• Monoisotopic Mass: 325.21724233
• SMILES: c1(c(OC2CNCCC2)ccc(c1)C(C)(C)C)C(C)(C)C.Cl
• Canonical SMILES: CC(c1cc(ccc1OC1CCCNC1)C(C)(C)C)(C)C.Cl
• InChI: InChI=1S/C19H31NO.ClH/c1-18(2,3)14-9-10-17(16(12-14)19(4,5)6)21-15-8-7-11-20-13-15;/h9-10,12,15,20H,7-8,11,13H2,1-6H3;1H
• InChIKey: KHADKVNXDKBALK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-di-tert-butylphenoxy)piperidine hydrochloride
• IUPAC Traditional name: 3-(2,4-di-tert-butylphenoxy)piperidine hydrochloride
• Synonyms: 3-[2,4-Di(tert-butyl)phenoxy]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560788
• PubChem SID: 162051664
• PubChem CID: 56830714

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8364992
• LogD (pH = 7.4): 2.9449143
• Log P: 5.0068483
• Molar Refractivity: 89.7886 cm^3
• Polarizability: 35.63022 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false