ChemSpider 2D Image | 1-{(1,3-Benzodioxol-5-ylmethyl)[(5-methyl-2-thienyl)methyl]amino}-3-[(2-methyl-2-propanyl)oxy]-2-propanol | C21H29NO4S

1-{(1,3-Benzodioxol-5-ylmethyl)[(5-methyl-2-thienyl)methyl]amino}-3-[(2-methyl-2-propanyl)oxy]-2-propanol

  • Molecular FormulaC21H29NO4S
  • Average mass391.524 Da
  • Monoisotopic mass391.181732 Da
  • ChemSpider ID22626347

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-{(1,3-Benzodioxol-5-ylmethyl)[(5-methyl-2-thienyl)methyl]amino}-3-[(2-methyl-2-propanyl)oxy]-2-propanol [ACD/IUPAC Name]
1-{(1,3-Benzodioxol-5-ylmethyl)[(5-methyl-2-thienyl)methyl]amino}-3-[(2-methyl-2-propanyl)oxy]-2-propanol [German] [ACD/IUPAC Name]
1-{(1,3-Benzodioxol-5-ylméthyl)[(5-méthyl-2-thiényl)méthyl]amino}-3-[(2-méthyl-2-propanyl)oxy]-2-propanol [French] [ACD/IUPAC Name]
2-Propanol, 1-[(1,3-benzodioxol-5-ylmethyl)[(5-methyl-2-thienyl)methyl]amino]-3-(1,1-dimethylethoxy)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 507.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 260.8±30.1 °C
Index of Refraction: 1.581
Molar Refractivity: 109.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 136.32
ACD/KOC (pH 5.5): 693.15
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 814.10
ACD/KOC (pH 7.4): 4139.46
Polar Surface Area: 79 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 327.0±3.0 cm3

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