3-{2-[(4-tert-butylphenyl)methoxy]ethyl}piperidine hydrochloride

• ChemBase ID: 46404
• Molecular Formular: C18H30ClNO
• Molecular Mass: 311.8899
• Monoisotopic Mass: 311.20159227
• SMILES: C(c1ccc(cc1)COCCC1CNCCC1)(C)(C)C.Cl
• Canonical SMILES: CC(c1ccc(cc1)COCCC1CCCNC1)(C)C.Cl
• InChI: InChI=1S/C18H29NO.ClH/c1-18(2,3)17-8-6-16(7-9-17)14-20-12-10-15-5-4-11-19-13-15;/h6-9,15,19H,4-5,10-14H2,1-3H3;1H
• InChIKey: NJOZRXSEOPJOFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-tert-butylphenyl)methoxy]ethyl}piperidine hydrochloride
• IUPAC Traditional name: 3-{2-[(4-tert-butylphenyl)methoxy]ethyl}piperidine hydrochloride
• Synonyms: 3-(2-{[4-(tert-Butyl)benzyl]oxy}ethyl)piperidine hydrochloride

Database IDs

• CAS Number: 1220017-92-4
• MDL Number: MFCD13560291
• PubChem SID: 162051167
• PubChem CID: 56829974

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.708684
• LogD (pH = 7.4): 1.0847269
• Log P: 3.9430065
• Molar Refractivity: 85.8664 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