ChemSpider 2D Image | 3-{[(1S,5R)-6-Benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-2,4-dichlorophenol | C21H24Cl2N2O

3-{[(1S,5R)-6-Benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-2,4-dichlorophenol

  • Molecular FormulaC21H24Cl2N2O
  • Average mass391.334 Da
  • Monoisotopic mass390.126556 Da
  • ChemSpider ID29472903

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3-{[(1S,5R)-6-Benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-2,4-dichlorophenol [ACD/IUPAC Name]
3-{[(1S,5R)-6-Benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]méthyl}-2,4-dichlorophénol [French] [ACD/IUPAC Name]
3-{[(1S,5R)-6-Benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-2,4-dichlorphenol [German] [ACD/IUPAC Name]
Phenol, 2,4-dichloro-3-[[(1S,5R)-6-(phenylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl]- [ACD/Index Name]
3-{[(1S*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-2,4-dichlorophenol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 496.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 254.2±27.3 °C
Index of Refraction: 1.631
Molar Refractivity: 107.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 12.95
ACD/KOC (pH 5.5): 59.40
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 432.91
ACD/KOC (pH 7.4): 1984.82
Polar Surface Area: 27 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 301.7±3.0 cm3

Click to predict properties on the Chemicalize site


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