3-{[(4-tert-butylphenyl)methoxy]methyl}piperidine

• ChemBase ID: 20661
• Molecular Formular: C17H27NO
• Molecular Mass: 261.40238
• Monoisotopic Mass: 261.20926449
• SMILES: C(c1ccc(cc1)COCC1CNCCC1)(C)(C)C
• Canonical SMILES: CC(c1ccc(cc1)COCC1CCCNC1)(C)C
• InChI: InChI=1S/C17H27NO/c1-17(2,3)16-8-6-14(7-9-16)12-19-13-15-5-4-10-18-11-15/h6-9,15,18H,4-5,10-13H2,1-3H3
• InChIKey: XLOVURHAIXGRDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-tert-butylphenyl)methoxy]methyl}piperidine
• IUPAC Traditional name: 3-{[(4-tert-butylphenyl)methoxy]methyl}piperidine
• Synonyms: 4-(tert-Butyl)benzyl 3-piperidinylmethyl ether

Database IDs

• MDL Number: MFCD08687167
• PubChem SID: 160983968
• PubChem CID: 45075308

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3107626
• LogD (pH = 7.4): 0.82571065
• Log P: 3.5399945
• Molar Refractivity: 81.1666 cm^3
• Polarizability: 32.030617 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false