2-Bromo-N-(4-{2-[(1R,9R,13R)-4-Hydroxy-1,13-Dimethyl-10-Azatricyclo[7.3.1.0~2,7~]Trideca-2,4,6-Trien-10-Yl]Ethyl}Phenyl)Acetamide

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Formula C24H29BrN2O2
IUPAC Name 2-bromo-n-(4-{2-[(1r,9r,13r)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.0 2,7 ]trideca-2,4,6-trien-10-yl]ethyl}phenyl)acetamide
Molecular Mass 457.403 g·mol−1
Heat of Formation -267.7 ± 16.7 kJ·mol−1
Dipole Moment 3.28 ± 1.08 D
Volume 503.97 Å 3
Surface Area 427.26 Å 2
HOMO Energy -8.58 ± 0.55 eV
LUMO Energy -0.38 ± eV
Point Group Symmetry C1
Synonyms
  • 2-(2-(4-bromoacetamidophenyl)ethyl)-5,9 alpha-dimethyl-2'-hydroxy-6,7-benzomorphan
  • acetamide, 2-bromo-n-(4-(2-(1,4,5,6-tetrahydro-8-hydroxy-6,11-dimethyl-2,6-methano-3-benzazocin-3(2h)-yl)ethyl)phenyl)-, (2r-(2alpha,6alpha,11r*))-
  • bab benzomorphan
CAS Number(s)
  • 88467-32-7
InChIKey YMQJITXAROYXIT-XTZPKPCCSA-N
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Elements H C O Br N