ChemSpider 2D Image | 8-{[(1S,13S)-7-Chloro-15-methyl-10-azatetracyclo[11.3.1.0~2,11~.0~4,9~]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]amino}octanenitrile | C25H30ClN3

8-{[(1S,13S)-7-Chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]amino}octanenitrile

  • Molecular FormulaC25H30ClN3
  • Average mass407.979 Da
  • Monoisotopic mass407.212830 Da
  • ChemSpider ID76822931

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

8-{[(1S,13S)-7-Chlor-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]amino}octannitril [German] [ACD/IUPAC Name]
8-{[(1S,13S)-7-Chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]amino}octanenitrile [ACD/IUPAC Name]
8-{[(1S,13S)-7-Chloro-15-méthyl-10-azatétracyclo[11.3.1.02,11.04,9]heptadéca-2,4(9),5,7,10,14-hexaén-3-yl]amino}octanenitrile [French] [ACD/IUPAC Name]
Octanenitrile, 8-[[(7S,11S)-3-chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl]amino]- [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: 586.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 308.4±30.1 °C
Index of Refraction: 1.615
Molar Refractivity: 122.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.88
ACD/LogD (pH 5.5): 5.81
ACD/BCF (pH 5.5): 8644.69
ACD/KOC (pH 5.5): 11713.80
ACD/LogD (pH 7.4): 6.78
ACD/BCF (pH 7.4): 81143.83
ACD/KOC (pH 7.4): 109952.21
Polar Surface Area: 49 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 349.5±3.0 cm3

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