ChemSpider 2D Image | 1-(3-Chlorophenyl)-N-{[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)-3-pyrrolidinyl]methyl}methanamine | C29H35ClN2O3

1-(3-Chlorophenyl)-N-{[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)-3-pyrrolidinyl]methyl}methanamine

  • Molecular FormulaC29H35ClN2O3
  • Average mass495.053 Da
  • Monoisotopic mass494.233612 Da
  • ChemSpider ID26347215

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-(3-Chlorophenyl)-N-{[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)-3-pyrrolidinyl]methyl}methanamine [ACD/IUPAC Name]
1-(3-Chlorophényl)-N-{[(3S,4S)-1-[2-(3,4-diméthoxyphényl)éthyl]-4-(4-méthoxyphényl)-3-pyrrolidinyl]méthyl}méthanamine [French] [ACD/IUPAC Name]
1-(3-Chlorphenyl)-N-{[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)-3-pyrrolidinyl]methyl}methanamin [German] [ACD/IUPAC Name]
3-Pyrrolidinemethanamine, N-[(3-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)-, (3S,4S)- [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: 605.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 319.9±31.5 °C
Index of Refraction: 1.572
Molar Refractivity: 142.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.22
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 12.46
ACD/KOC (pH 7.4): 30.70
Polar Surface Area: 43 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 433.3±3.0 cm3

Click to predict properties on the Chemicalize site


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