3-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase ID: 143972
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: c1cc(cc(c1)O)CCC1CCCCN1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1
• InChI: InChI=1S/C13H19NO/c15-13-6-3-4-11(10-13)7-8-12-5-1-2-9-14-12/h3-4,6,10,12,14-15H,1-2,5,7-9H2
• InChIKey: QFJBYDKJQKTNMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC Traditional name: 3-[2-(piperidin-2-yl)ethyl]phenol
• Synonyms: 3-(2-Piperidin-2-ylethyl)phenol; 3-(2-piperidin-2-ylethyl)phenol

Database IDs

• CAS Number: 915921-63-0
• MDL Number: MFCD08059831
• PubChem SID: 162238189
• PubChem CID: 43146757

CALCULATED PROPERTIES

• Acid pKa: 9.868205
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.35735163
• LogD (pH = 7.4): 0.16816148
• Log P: 2.1838949
• Molar Refractivity: 62.4551 cm^3
• Polarizability: 24.562614 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C13H19NO

DETAILS

Sigma Aldrich - CBR00578

Other Notes
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