4-methyl-2-(piperidin-1-ylmethyl)phenol

• ChemBase ID: 270999
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: c1(CN2CCCCC2)c(ccc(c1)C)O
• Canonical SMILES: Oc1ccc(cc1CN1CCCCC1)C
• InChI: InChI=1S/C13H19NO/c1-11-5-6-13(15)12(9-11)10-14-7-3-2-4-8-14/h5-6,9,15H,2-4,7-8,10H2,1H3
• InChIKey: SMZFAZCVXCKGAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(piperidin-1-ylmethyl)phenol
• IUPAC Traditional name: 4-methyl-2-(piperidin-1-ylmethyl)phenol
• Synonyms: 4-methyl-2-(piperidin-1-ylmethyl)phenol

Database IDs

• MDL Number: MFCD00075313
• PubChem SID: 164326909
• PubChem CID: 88833

CALCULATED PROPERTIES

• Acid pKa: 8.646108
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.428562
• LogD (pH = 7.4): 0.7752438
• Log P: 1.8476981
• Molar Refractivity: 63.7648 cm^3
• Polarizability: 24.558271 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.951

Product Information

• Purity: 95%