4-{[(2-hydroxyethyl)(thiophen-2-ylmethyl)amino]methyl}benzonitrile

• ChemBase ID: 366217
• Molecular Formular: C15H16N2OS
• Molecular Mass: 272.36534
• Monoisotopic Mass: 272.09833414
• SMILES: N#Cc1ccc(CN(Cc2sccc2)CCO)cc1
• Canonical SMILES: OCCN(Cc1cccs1)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C15H16N2OS/c16-10-13-3-5-14(6-4-13)11-17(7-8-18)12-15-2-1-9-19-15/h1-6,9,18H,7-8,11-12H2
• InChIKey: TXCWUIQJMDLRNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2-hydroxyethyl)(thiophen-2-ylmethyl)amino]methyl}benzonitrile
• IUPAC Traditional name: 4-{[(2-hydroxyethyl)(thiophen-2-ylmethyl)amino]methyl}benzonitrile
• Synonyms: 4-{[(2-hydroxyethyl)(2-thienylmethyl)amino]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Log P: 2.7179914
• Molar Refractivity: 78.1171 cm^3
• Polarizability: 29.908054 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.59191
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14236437
• LogD (pH = 7.4): 1.9151379

供应商提供(Chembridge)

• Log P: 2.25
• LOG S: -2.37
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1