2-[(dimethylamino)methyl]-4-(pyridin-2-yl)phenol

• ChemBase ID: 336769
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: c1(cc(c2ncccc2)ccc1O)CN(C)C
• Canonical SMILES: CN(Cc1cc(ccc1O)c1ccccn1)C
• InChI: InChI=1S/C14H16N2O/c1-16(2)10-12-9-11(6-7-14(12)17)13-5-3-4-8-15-13/h3-9,17H,10H2,1-2H3
• InChIKey: MEKGBIFTYIYGQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylamino)methyl]-4-(pyridin-2-yl)phenol
• IUPAC Traditional name: 2-[(dimethylamino)methyl]-4-(pyridin-2-yl)phenol
• Synonyms: 2-[(dimethylamino)methyl]-4-(2-pyridinyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.890154
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.76306474
• LogD (pH = 7.4): 0.79287016
• Log P: 1.2776976
• Molar Refractivity: 69.1889 cm^3
• Polarizability: 28.101067 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.1
• LOG S: -1.98
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 2