2-tert-butyl-6-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)phenol

• ChemBase ID: 649237
• Molecular Formular: C19H26N2O
• Molecular Mass: 298.42254
• Monoisotopic Mass: 298.20451346
• SMILES: c1(c(c(C(C)(C)C)ccc1)O)CN(C(c1ncccc1)C)C
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1cccc(c1O)C(C)(C)C
• InChI: InChI=1S/C19H26N2O/c1-14(17-11-6-7-12-20-17)21(5)13-15-9-8-10-16(18(15)22)19(2,3)4/h6-12,14,22H,13H2,1-5H3
• InChIKey: MVLZGSHDLCVLSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-6-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)phenol
• IUPAC Traditional name: 2-tert-butyl-6-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)phenol
• Synonyms: 2-tert-butyl-6-{[methyl(1-pyridin-2-ylethyl)amino]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.393898
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9536848
• LogD (pH = 7.4): 3.691926
• Log P: 4.1115174
• Molar Refractivity: 91.6749 cm^3
• Polarizability: 35.84058 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.65
• LOG S: -1.61
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 5