2-{[4-(2-methylpropoxy)phenyl]methyl}piperidine

• ChemBase ID: 804663
• Molecular Formular: C16H25NO
• Molecular Mass: 247.3758
• Monoisotopic Mass: 247.19361443
• SMILES: C1CCNC(C1)Cc1ccc(cc1)OCC(C)C
• Canonical SMILES: CC(COc1ccc(cc1)CC1CCCCN1)C
• InChI: InChI=1S/C16H25NO/c1-13(2)12-18-16-8-6-14(7-9-16)11-15-5-3-4-10-17-15/h6-9,13,15,17H,3-5,10-12H2,1-2H3
• InChIKey: NQWCJLHKCCWEEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2-methylpropoxy)phenyl]methyl}piperidine
• IUPAC Traditional name: 2-{[4-(2-methylpropoxy)phenyl]methyl}piperidine
• Synonyms: 2-(4-ISOBUTOXY-BENZYL)-PIPERIDINE

Database IDs

• CAS Number: 955315-24-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5913343
• LogD (pH = 7.4): 1.1813071
• Log P: 3.817021
• Molar Refractivity: 76.0806 cm^3
• Polarizability: 30.173424 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%