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2-(4-isobutylphenyl)propanenitrile

2-(4-isobutylphenyl)propanenitrile ID: BBC/422
CAS:58609-73-7
Supplier:Aronis

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SMILES:N#CC(c1ccc(cc1)CC(C)C)C	
FORMULA: C13H17N
MASS: 187.2808
EXACT MASS: 187.1360995
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.3208     0.0000 
   C   3    3.5169     2.3127     0.0000 
   C   4    2.6459     1.3250     1.3464     0.0000 
   C   5    3.5184     2.6699     1.3308     2.3168     0.0000 
   C   6    4.7971     3.5314     1.3333     2.3241     2.3055     0.0000 
   C   7    5.7893     4.7971     2.6513     3.9977     2.2972     2.2917 
   C   8    4.7825     3.9863     2.2917     3.5203     1.3164     2.6513 
   C   9    5.7966     4.6183     2.3055     3.5387     2.6583     1.3308 
   C  10    7.0430     6.1104     3.9956     5.3420     3.5247     3.5195 
   C  11    7.4230     6.6769     4.8112     6.1265     4.0070     4.6167 
   C  12    3.5094     2.3025     2.3167     1.3307     3.5304     2.6813 
   C  13    6.6871     6.1408     4.6418     5.8468     3.5546     4.8226 
   C  14    8.7311     7.9974     6.1001     7.4265     5.3275     5.7956 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.3333     0.0000 
   C   9    1.3164     2.2972     0.0000 
   C  10    1.3443     2.3205     2.3000     0.0000 
   C  11    2.3251     2.6906     3.5214     1.3339     0.0000 
   C  12    4.8020     4.6083     4.0121     6.1158     7.0675     0.0000 
   C  13    2.6896     2.3501     4.0058     2.3116     1.3294     6.9584 
   C  14    3.5309     4.0112     4.6001     2.3001     1.3206     8.3250 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    2.2886     0.0000 



ATOMIC CHARGES
   N   1   -0.1955565823
   C   2    0.0765431415
   C   3   -0.0084313818
   C   4    0.1135730321
   C   5   -0.0035835647
   C   6   -0.0035835647
   C   7   -0.0222066574
   C   8   -0.0045583255
   C   9   -0.0045583255
   C  10    0.0263424699
   C  11    0.0043535312
   C  12    0.0209765848
   C  13    0.0003448211
   C  14    0.0003448211


BOND ANGLES
   1    2    4   N1   C1   C3    179.974
   4    3    5   C3  Car  Car    119.849
   4    3    6   C3  Car  Car    120.296
   5    3    6  Car  Car  Car    119.855
   2    4    3   C1   C3  Car    119.933
   3    4   12  Car   C3   C3    119.846
   2    4   12   C1   C3   C3    120.221
   3    5    8  Car  Car  Car    119.927
   3    6    9  Car  Car  Car    119.855
   9    7   10  Car  Car   C3    119.641
   8    7    9  Car  Car  Car    120.217
   8    7   10  Car  Car   C3    120.141
   5    8    7  Car  Car  Car    120.217
   6    9    7  Car  Car  Car    119.927
   7   10   11  Car   C3   C3    120.494
  10   11   13   C3   C3   C3    120.443
  10   11   14   C3   C3   C3    120.107
  13   11   14   C3   C3   C3    119.451


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


CHIRAL ATOMS
   5    8    7   10    179.974