2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl}piperidine hydrochloride

• ChemBase ID: 46657
• Molecular Formular: C21H36ClNO
• Molecular Mass: 353.96964
• Monoisotopic Mass: 353.24854246
• SMILES: C(c1ccc(cc1)OCCC1NCCCC1)(CC(C)(C)C)(C)C.Cl
• Canonical SMILES: CC(CC(c1ccc(cc1)OCCC1CCCCN1)(C)C)(C)C.Cl
• InChI: InChI=1S/C21H35NO.ClH/c1-20(2,3)16-21(4,5)17-9-11-19(12-10-17)23-15-13-18-8-6-7-14-22-18;/h9-12,18,22H,6-8,13-16H2,1-5H3;1H
• InChIKey: BMOOJAYVEFQCHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl}piperidine hydrochloride
• IUPAC Traditional name: 2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl}piperidine hydrochloride
• Synonyms: 2-{2-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]-ethyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560544
• PubChem SID: 162051420
• PubChem CID: 53408960

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2169893
• LogD (pH = 7.4): 2.8098917
• Log P: 5.442524
• Molar Refractivity: 98.8148 cm^3
• Polarizability: 39.405155 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false