4-({[(4-hydroxy-3,5-dimethylphenyl)methyl]amino}methyl)-2,6-dimethylphenol

• ChemBase ID: 269369
• Molecular Formular: C18H23NO2
• Molecular Mass: 285.38072
• Monoisotopic Mass: 285.17287898
• SMILES: c1(c(cc(cc1C)CNCc1cc(c(c(c1)C)O)C)C)O
• Canonical SMILES: Cc1cc(CNCc2cc(C)c(c(c2)C)O)cc(c1O)C
• InChI: InChI=1S/C18H23NO2/c1-11-5-15(6-12(2)17(11)20)9-19-10-16-7-13(3)18(21)14(4)8-16/h5-8,19-21H,9-10H2,1-4H3
• InChIKey: LMXLQCFWONDIEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(4-hydroxy-3,5-dimethylphenyl)methyl]amino}methyl)-2,6-dimethylphenol
• IUPAC Traditional name: 4-({[(4-hydroxy-3,5-dimethylphenyl)methyl]amino}methyl)-2,6-dimethylphenol
• Synonyms: 4-({[(4-hydroxy-3,5-dimethylphenyl)methyl]amino}methyl)-2,6-dimethylphenol

Database IDs

• MDL Number: MFCD16817563
• PubChem SID: 164325279
• PubChem CID: 50987713

CALCULATED PROPERTIES

• Acid pKa: 9.9576645
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6197515
• LogD (pH = 7.4): 3.009128
• Log P: 4.298169
• Molar Refractivity: 88.0452 cm^3
• Polarizability: 33.411957 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 3.13

Product Information

• Purity: 95%