(3R,4S)-4-[(4-Chlorophenyl)(1H-Imidazol-2-Ylmethyl)Amino]-3-Hydroxy-2,2-Dimethyl-6-Chromanecarbonitrile

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Properties Simple | Detailed

Formula C22H21ClN4O2
IUPAC Name (3r,4s)-4-[4-chloro-n-(imidazol-1-ium-2-ylium-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-chromane-6-carbonitrile
Molecular Mass 408.881 g·mol−1
Heat of Formation 16.8 ± 16.7 kJ·mol−1
Dipole Moment 5.97 ± 1.08 D
Volume 475.54 Å 3
Surface Area 386.14 Å 2
HOMO Energy -9.22 ± 0.55 eV
LUMO Energy -0.49 ± eV
Point Group Symmetry C1
Synonyms
  • (3r,4s)-4-[(4-chlorophenyl)-(1h-imidazol-2-ylmethyl)amino]-3-hydroxy-2,2-dimethyl-6-chromancarbonitrile
  • (3r,4s)-4-[(4-chlorophenyl)-(1h-imidazol-2-ylmethyl)amino]-3-hydroxy-2,2-dimethyl-chroman-6-carbonitrile
  • (3r,4s)-4-[(4-chlorophenyl)-(1h-imidazol-2-ylmethyl)amino]-3-hydroxy-2,2-dimethylchroman-6-carbonitrile
InChIKey SMIKIPXIDLITMP-LEWJYISDSA-N
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Elements H C N O Cl