ChemSpider 2D Image | (2S,6S,11S)-3-benzyl-6,11-dimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocine | C21H25N

(2S,6S,11S)-3-benzyl-6,11-dimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocine

  • Molecular FormulaC21H25N
  • Average mass291.430 Da
  • Monoisotopic mass291.198700 Da
  • ChemSpider ID23217377

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,9S,13S)-10-Benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien [German] [ACD/IUPAC Name]
(1S,9S,13S)-10-Benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene [ACD/IUPAC Name]
(1S,9S,13S)-10-Benzyl-1,13-diméthyl-10-azatricyclo[7.3.1.02,7]tridéca-2,4,6-triène [French] [ACD/IUPAC Name]
(2S,6S,11S)-3-benzyl-6,11-dimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocine
2,6-Methano-3-benzazocine, 1,2,3,4,5,6-hexahydro-6,11-dimethyl-3-(phenylmethyl)-, (2S,6S,11S)- [ACD/Index Name]
(2S,6S,11S)-3-Benzyl-6,11-dimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocine
CHEMBL143050

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

Density: 1.1±0.1 g/cm3
Boiling Point: 393.8±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 171.8±21.7 °C
Index of Refraction: 1.588
Molar Refractivity: 92.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 7.98
ACD/KOC (pH 5.5): 24.98
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 314.03
ACD/KOC (pH 7.4): 982.75
Polar Surface Area: 3 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 274.6±3.0 cm3

Click to predict properties on the Chemicalize site


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