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4-iodo-N-phenethylbenzamide
4-iodo-N-phenethylbenzamide
ID: BP-11771
Supplier:BroadPharm

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SMILES:C(=O)(c1ccc(cc1)I)NCCc1ccccc1	
FORMULA: C15H14INO
MASS: 351.1822
EXACT MASS: 351.0120121
INTERATOMIC DISTANCES

              C   1      C   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.5954     0.0000 
   O   3    0.5917     1.0270     0.0000 
   N   4    0.5917     1.0292     1.0248     0.0000 
   C   5    1.0341     0.6000     1.5747     1.1913     0.0000 
   C   6    1.0375     0.6010     1.1923     1.5788     1.0398     0.0000 
   C   7    1.7939     1.1985     2.1513     2.1520     1.0375     1.0378 
   C   8    1.5831     1.0398     2.0668     1.7923     0.6010     1.2000 
   C   9    1.5821     1.0375     1.7897     2.0667     1.1985     0.5975 
   I  10    2.3949     1.7995     2.7388     2.7396     1.5869     1.5863 
   C  11    1.0292     1.5739     1.1872     0.5954     1.7867     2.0667 
   C  12    2.0542     2.5879     2.1377     1.5698     2.7225     3.0917 
   C  13    1.5698     2.0584     1.7789     1.0292     2.1441     2.5966 
   C  14    2.1428     2.7250     2.0583     1.7845     2.9758     3.1518 
   C  15    2.5842     3.0834     2.7172     2.0542     3.1404     3.6170 
   C  16    3.0833     3.6115     3.1411     2.5868     3.7078     4.1208 
   C  17    2.7211     3.3080     2.5882     2.3763     3.5676     3.7158 
   C  18    3.1437     3.7119     3.0875     2.7237     3.8991     4.1666 

              C   7      C   8      C   9      I  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.5975     0.0000 
   C   9    0.6000     1.0378     0.0000 
   I  10    0.6010     1.0375     1.0398     0.0000 
   C  11    2.7343     2.3877     2.6003     3.3266     0.0000 
   C  12    3.7179     3.3149     3.6205     4.2989     1.0250     0.0000 
   C  13    3.1535     2.7317     3.0959     3.7270     0.5917     0.5917 
   C  14    3.9083     3.5768     3.7209     4.5049     1.1891     0.5958 
   C  15    4.1637     3.7139     4.1209     4.7273     1.5665     0.5938 
   C  16    4.7217     4.2885     4.6464     5.2932     2.0541     1.0291 
   C  17    4.4956     4.1686     4.2925     5.0932     1.7809     1.0305 
   C  18    4.8742     4.4956     4.7258     5.4632     2.1417     1.1907 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0304     0.0000 
   C  15    1.0250     1.0300     0.0000 
   C  16    1.5682     1.1898     0.5933     0.0000 
   C  17    1.5714     0.5918     1.1917     1.0357     0.0000 
   C  18    1.7825     1.0292     1.0326     0.6000     0.5975     0.0000 




ATOMIC CHARGES
   C   1    0.2647904890
   C   2    0.0550664811
   O   3   -0.2683687687
   N   4   -0.2013089878
   C   5    0.0049996943
   C   6    0.0049996943
   C   7    0.0300668457
   C   8    0.0059282069
   C   9    0.0059282069
   I  10   -0.0425230771
   C  11    0.1201372851
   C  12   -0.0204038990
   C  13    0.0497721538
   C  14   -0.0042103240
   C  15   -0.0042103240
   C  16   -0.0003218293
   C  17   -0.0003218293
   C  18   -0.0000200181


BOND ANGLES
   2    1    3  Car   C2   O2    119.790
   2    1    4  Car   C2  Nam    120.217
   3    1    4   O2   C2  Nam    119.992
   1    2    5   C2  Car  Car    119.790
   1    2    6   C2  Car  Car    120.266
   5    2    6  Car  Car  Car    119.944
   1    4   11   C2  Nam   C3    120.217
   2    5    8  Car  Car  Car    119.944
   2    6    9  Car  Car  Car    119.917
   8    7   10  Car  Car    I    119.917
   8    7    9  Car  Car  Car    120.140
   9    7   10  Car  Car    I    119.944
   5    8    7  Car  Car  Car    119.917
   6    9    7  Car  Car  Car    120.140
   4   11   13  Nam   C3   C3    120.217
  13   12   14   C3  Car  Car    120.387
  13   12   15   C3  Car  Car    119.664
  14   12   15  Car  Car  Car    119.949
  11   13   12   C3   C3  Car    120.015
  12   14   17  Car  Car  Car    120.395
  12   15   16  Car  Car  Car    120.205
  15   16   18  Car  Car  Car    119.852
  14   17   18  Car  Car  Car    119.860
  16   18   17  Car  Car  Car    119.739


TORSION ANGLES
   5    2    1    3    179.974
   5    2    1    4      0.026
   6    2    1    3      0.026
   6    2    1    4    179.974
  11    4    1    2    179.974
  11    4    1    3      0.026
   8    5    2    1    179.974
   8    5    2    6      0.026
   9    6    2    1    179.974
   9    6    2    5      0.026
  10    7    8    5    179.974
   9    7    8    5      0.026
   7    8    5    2      0.026
   7    9    6    2      0.026
  13   11    4    1    179.974
  14   12   13   11      0.026
  15   12   13   11    179.974
  12   13   11    4    179.974
  17   14   12   13    179.974
  17   14   12   15      0.026
  16   15   12   13    179.974
  16   15   12   14      0.026
  18   16   15   12      0.026
  18   17   14   12      0.026
  17   18   16   15      0.026
   6    9    7    8      0.026
   6    9    7   10    179.974
  16   18   17   14      0.026