ChemSpider 2D Image | (2S)-N~1~-[(2R)-1-(Methylamino)-2-propanyl]-N~2~-{[4-(2-methyl-2-propanyl)cyclohexyl]methyl}-1,2-hexanediamine | C21H45N3

(2S)-N1-[(2R)-1-(Methylamino)-2-propanyl]-N2-{[4-(2-methyl-2-propanyl)cyclohexyl]methyl}-1,2-hexanediamine

  • Molecular FormulaC21H45N3
  • Average mass339.602 Da
  • Monoisotopic mass339.361359 Da
  • ChemSpider ID26403244

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(2S)-N1-[(2R)-1-(Methylamino)-2-propanyl]-N2-{[4-(2-methyl-2-propanyl)cyclohexyl]methyl}-1,2-hexandiamin [German] [ACD/IUPAC Name]
(2S)-N1-[(2R)-1-(Methylamino)-2-propanyl]-N2-{[4-(2-methyl-2-propanyl)cyclohexyl]methyl}-1,2-hexanediamine [ACD/IUPAC Name]
(2S)-N1-[(2R)-1-(Méthylamino)-2-propanyl]-N2-{[4-(2-méthyl-2-propanyl)cyclohexyl]méthyl}-1,2-hexanediamine [French] [ACD/IUPAC Name]
1,2-Hexanediamine, N2-[[4-(1,1-dimethylethyl)cyclohexyl]methyl]-N1-[(1R)-1-methyl-2-(methylamino)ethyl]-, (2S)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 387.1±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 181.8±14.1 °C
Index of Refraction: 1.469
Molar Refractivity: 107.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.56
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.73
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.96
Polar Surface Area: 36 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 386.0±3.0 cm3

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