4-methyl-2-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)phenol

• ChemBase ID: 558100
• Molecular Formular: C15H19NOS
• Molecular Mass: 261.38246
• Monoisotopic Mass: 261.11873523
• SMILES: c1(CN(C(c2sccc2)C)C)c(ccc(c1)C)O
• Canonical SMILES: Cc1ccc(c(c1)CN(C(c1cccs1)C)C)O
• InChI: InChI=1S/C15H19NOS/c1-11-6-7-14(17)13(9-11)10-16(3)12(2)15-5-4-8-18-15/h4-9,12,17H,10H2,1-3H3
• InChIKey: ULPURDABWIVJED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)phenol
• IUPAC Traditional name: 4-methyl-2-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)phenol
• Synonyms: 4-methyl-2-({methyl[1-(2-thienyl)ethyl]amino}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.567309
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9082231
• LogD (pH = 7.4): 2.4038482
• Log P: 3.4001775
• Molar Refractivity: 77.5441 cm^3
• Polarizability: 29.833174 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.48
• LOG S: -2.49
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4