3-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl}piperidine hydrochloride

• ChemBase ID: 46656
• Molecular Formular: C21H36ClNO
• Molecular Mass: 353.96964
• Monoisotopic Mass: 353.24854246
• SMILES: C(c1ccc(cc1)OCCC1CNCCC1)(CC(C)(C)C)(C)C.Cl
• Canonical SMILES: CC(CC(c1ccc(cc1)OCCC1CCCNC1)(C)C)(C)C.Cl
• InChI: InChI=1S/C21H35NO.ClH/c1-20(2,3)16-21(4,5)18-8-10-19(11-9-18)23-14-12-17-7-6-13-22-15-17;/h8-11,17,22H,6-7,12-16H2,1-5H3;1H
• InChIKey: FPYUTZWBNGDWMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560543
• PubChem SID: 162051419
• PubChem CID: 53409650

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.15144
• LogD (pH = 7.4): 2.52749
• Log P: 5.3857617
• Molar Refractivity: 98.9882 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