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N,N-dibenzyl-3-chloro-1-propanamine

N,N-dibenzyl-3-chloro-1-propanamine ID: BBC/400
CAS:16045-94-6
Supplier:Aronis

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SMILES:N(Cc1ccccc1)(Cc1ccccc1)CCCCl	
FORMULA: C17H20ClN
MASS: 273.8004
EXACT MASS: 273.1284273
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5     Cl   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.3231     0.0000 
   C   3    1.3333     2.2962     0.0000 
   C   4    2.2962     1.3333     3.5143     0.0000 
   C   5    2.3092     3.5148     1.3329     4.6054     0.0000 
  Cl   6    4.6167     5.8037     4.8054     6.0996     3.9986     0.0000 
   C   7    2.3042     3.5156     2.6621     3.9852     2.3071     2.3125 
   C   8    1.3267     2.3042     2.2983     2.6621     2.6542     3.5238 
   C   9    3.5238     4.6125     3.9924     4.8013     3.5175     1.3267 
   C  10    2.6542     2.3071     3.9875     1.3293     4.7952     5.3253 
   C  11    3.5004     2.2957     4.5919     1.3179     5.7843     7.3978 
   C  12    3.5275     4.6054     2.3092     5.7983     1.3333     4.8062 
   C  13    2.6549     3.9779     2.2958     4.7855     1.3220     2.6766 
   C  14    4.5961     3.5183     5.7890     2.2999     6.9052     7.9796 
   C  15    4.6120     5.7910     3.5188     6.9082     2.3029     4.6246 
   C  16    3.9800     5.3030     3.5081     6.0790     2.2916     2.3103 
   C  17    3.9792     3.5183     5.3125     2.2999     6.0896     6.0949 
   C  18    4.7922     4.0000     6.0954     2.6667     7.0391     7.4041 
   C  19    4.8002     6.0909     3.9914     7.0363     2.6585     3.5302 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.3231     0.0000 
   C   9    1.3303     2.3083     0.0000 
   C  10    3.5148     2.3092     3.9986     0.0000 
   C  11    5.3031     3.9801     6.0891     2.2917     0.0000 
   C  12    3.5261     3.9875     4.6074     6.0977     6.9011     0.0000 
   C  13    1.3333     2.2920     2.3046     4.6012     6.0728     2.3029 
   C  14    6.0854     4.7945     6.6530     2.6544     1.3333     8.0873 
   C  15    4.0000     4.7922     4.7982     7.0391     8.0755     1.3220 
   C  16    2.2956     3.5002     2.6459     5.7842     7.3774     2.6555 
   C  17    4.5982     3.5196     4.8005     1.3250     2.6513     7.4030 
   C  18    5.7910     4.6121     6.0991     2.3029     2.3143     8.3109 
   C  19    3.5261     4.6033     3.9875     6.9124     8.2925     2.3000 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    7.0245     0.0000 
   C  15    2.6667     9.2081     0.0000 
   C  16    1.3251     8.2864     2.3143     0.0000 
   C  17    5.7873     2.3000     8.3029     6.8938     0.0000 
   C  18    6.9041     1.3406     9.3119     8.0754     1.3263     0.0000 
   C  19    2.3113     9.3050     1.3366     1.3417     8.0873     9.2153 

              C  19
              -----------
   C  19    0.0000 



ATOMIC CHARGES
   N   1   -0.2651546862
   C   2    0.0993969394
   C   3    0.0993969394
   C   4   -0.0061338061
   C   5   -0.0061338061
  Cl   6   -0.1136643871
   C   7    0.0348389394
   C   8    0.0739781890
   C   9    0.0962982924
   C  10   -0.0029174404
   C  11   -0.0029174404
   C  12   -0.0029174404
   C  13   -0.0029174404
   C  14   -0.0002787533
   C  15   -0.0002787533
   C  16   -0.0002787533
   C  17   -0.0002787533
   C  18   -0.0000189196
   C  19   -0.0000189196


BOND ANGLES
   2    1    3   C3   N3   C3    119.634
   2    1    8   C3   N3   C3    120.821
   3    1    8   C3   N3   C3    119.545
   1    2    4   N3   C3  Car    119.634
   1    3    5   N3   C3  Car    120.012
   2    4   10   C3  Car  Car    120.103
   2    4   11   C3  Car  Car    119.971
  10    4   11  Car  Car  Car    119.926
   3    5   12   C3  Car  Car    120.012
   3    5   13   C3  Car  Car    119.703
  12    5   13  Car  Car  Car    120.285
   8    7    9   C3   C3   C3    120.908
   1    8    7   N3   C3   C3    120.821
   6    9    7   Cl   C3   C3    120.998
   4   10   17  Car  Car  Car    120.103
   4   11   14  Car  Car  Car    120.328
   5   12   15  Car  Car  Car    120.285
   5   13   16  Car  Car  Car    119.927
  11   14   18  Car  Car  Car    119.875
  12   15   19  Car  Car  Car    119.793
  13   16   19  Car  Car  Car    120.147
  10   17   18  Car  Car  Car    120.593
  14   18   17  Car  Car  Car    119.176
  15   19   16  Car  Car  Car    119.563


TORSION ANGLES
   4    2    1    3    179.974
   4    2    1    8      0.026
   5    3    1    2    179.974
   5    3    1    8      0.026
  10    4    2    1      0.026
  11    4    2    1    179.974
  12    5    3    1    179.974
  13    5    3    1      0.026
   9    7    8    1    179.974
   7    8    1    2    179.974
   7    8    1    3      0.026
   6    9    7    8    179.974
  17   10    4    2    179.974
  17   10    4   11      0.026
  14   11    4    2    179.974
  14   11    4   10      0.026
  15   12    5    3    179.974
  15   12    5   13      0.026
  16   13    5    3    179.974
  16   13    5   12      0.026
  18   14   11    4      0.026
  19   15   12    5      0.026
  19   16   13    5      0.026
  18   17   10    4      0.026
  17   18   14   11      0.026
  15   19   16   13      0.026
  16   19   15   12      0.026
  14   18   17   10      0.026