2-{[(2E)-2-methylbut-2-en-1-yl](thiophen-2-ylmethyl)amino}ethan-1-ol

• ChemBase ID: 422114
• Molecular Formular: C12H19NOS
• Molecular Mass: 225.35036
• Monoisotopic Mass: 225.11873523
• SMILES: s1c(ccc1)CN(C/C(=C/C)/C)CCO
• Canonical SMILES: OCCN(Cc1cccs1)C/C(=C/C)/C
• InChI: InChI=1S/C12H19NOS/c1-3-11(2)9-13(6-7-14)10-12-5-4-8-15-12/h3-5,8,14H,6-7,9-10H2,1-2H3/b11-3+
• InChIKey: AXNYRGKHWPCZGV-QDEBKDIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2E)-2-methylbut-2-en-1-yl](thiophen-2-ylmethyl)amino}ethan-1-ol
• IUPAC Traditional name: 2-{[(2E)-2-methylbut-2-en-1-yl](thiophen-2-ylmethyl)amino}ethanol
• Synonyms: 2-[[(2E)-2-methylbut-2-en-1-yl](2-thienylmethyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591929
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.38261545
• LogD (pH = 7.4): 1.3673793
• Log P: 2.498668
• Molar Refractivity: 66.9011 cm^3
• Polarizability: 25.612823 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.81
• LOG S: -2.23
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 6