2-{2-[(4-tert-butylphenyl)methoxy]ethyl}piperidine hydrochloride

• ChemBase ID: 46405
• Molecular Formular: C18H30ClNO
• Molecular Mass: 311.8899
• Monoisotopic Mass: 311.20159227
• SMILES: C(c1ccc(cc1)COCCC1NCCCC1)(C)(C)C.Cl
• Canonical SMILES: CC(c1ccc(cc1)COCCC1CCCCN1)(C)C.Cl
• InChI: InChI=1S/C18H29NO.ClH/c1-18(2,3)16-9-7-15(8-10-16)14-20-13-11-17-6-4-5-12-19-17;/h7-10,17,19H,4-6,11-14H2,1-3H3;1H
• InChIKey: GCRQQFNAUKLQEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-tert-butylphenyl)methoxy]ethyl}piperidine hydrochloride
• IUPAC Traditional name: 2-{2-[(4-tert-butylphenyl)methoxy]ethyl}piperidine hydrochloride
• Synonyms: 2-(2-{[4-(tert-Butyl)benzyl]oxy}ethyl)piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560292
• PubChem SID: 162051168
• PubChem CID: 56829976

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.76820356
• LogD (pH = 7.4): 1.2251533
• Log P: 3.9997683
• Molar Refractivity: 85.693 cm^3
• Polarizability: 33.877064 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