ChemSpider 2D Image | (2S)-2-{3,4-Bis[(~2~H_3_)methyloxy]phenyl}-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-isopropylpentanenitrile | C27H32D6N2O4

(2S)-2-{3,4-Bis[(2H3)methyloxy]phenyl}-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-isopropylpentanenitrile

  • Molecular FormulaC27H32D6N2O4
  • Average mass460.639 Da
  • Monoisotopic mass460.320831 Da
  • ChemSpider ID78362031

  • defined stereocentres - 1 of 1 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(2S)-2-{3,4-Bis[(2H3)methyloxy]phenyl}-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-isopropylpentanenitrile [ACD/IUPAC Name]
(2S)-2-{3,4-Bis[(2H3)méthyloxy]phényl}-5-{[2-(3,4-diméthoxyphényl)éthyl](méthyl)amino}-2-isopropylpentanenitrile [French] [ACD/IUPAC Name]
(2S)-2-{3,4-Bis[(2H3)methyloxy]phenyl}-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-isopropylpentannitril [German] [ACD/IUPAC Name]
Benzeneacetonitrile, α-[3-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]propyl]-α-(1-methylethyl)-3,4-bis(methyl-d3-oxy)-, (αS)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 586.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 308.3±30.1 °C
Index of Refraction: 1.526
Molar Refractivity: 131.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.81
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 16.01
ACD/KOC (pH 7.4): 90.75
Polar Surface Area: 64 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 429.4±3.0 cm3

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