3-[4-(2,4,4-trimethylpentan-2-yl)phenoxymethyl]piperidine hydrochloride

• ChemBase ID: 47270
• Molecular Formular: C20H34ClNO
• Molecular Mass: 339.94306
• Monoisotopic Mass: 339.23289239
• SMILES: C(c1ccc(OCC2CNCCC2)cc1)(CC(C)(C)C)(C)C.Cl
• Canonical SMILES: CC(CC(c1ccc(cc1)OCC1CCCNC1)(C)C)(C)C.Cl
• InChI: InChI=1S/C20H33NO.ClH/c1-19(2,3)15-20(4,5)17-8-10-18(11-9-17)22-14-16-7-6-12-21-13-16;/h8-11,16,21H,6-7,12-15H2,1-5H3;1H
• InChIKey: XWWNTPLOUJRAOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561144
• PubChem SID: 162052033
• PubChem CID: 53409609

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7608628
• LogD (pH = 7.4): 2.41845
• Log P: 4.98275
• Molar Refractivity: 94.2884 cm^3
• Polarizability: 37.558548 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false