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3-[(2-phenylethyl)amino]propanenitrile

3-[(2-phenylethyl)amino]propanenitrile ID: BBC/511
CAS:1488-20-6
Supplier:Aronis

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SMILES:c1cccc(c1)CCNCCC#N	
FORMULA: C11H14N2
MASS: 174.2423
EXACT MASS: 174.1156985
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8274     0.0000 
   C   3    1.4309     0.8255     0.0000 
   C   4    1.6520     1.4313     0.8271     0.0000 
   C   5    1.4273     1.6526     1.4340     0.8305     0.0000 
   C   6    0.8229     1.4305     1.6530     1.4327     0.8241     0.0000 
   C   7    2.1898     2.4868     2.1965     1.4416     0.8342     1.4367 
   C   8    2.4819     2.9864     2.8722     2.1967     1.4382     1.6589 
   N   9    3.3069     3.7926     3.6108     2.8721     2.1923     2.4840 
   C  10    3.7914     4.3809     4.3047     3.6137     2.8707     2.9878 
   C  11    4.6032     5.1667     5.0356     4.3038     3.6083     3.7928 
   C  12    5.1684     5.7956     5.7388     5.0410     4.3048     4.3842 
   N  13    5.7902     6.4626     6.4646     5.7957     5.0343     5.0357 

              C   7      C   8      N   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8278     0.0000 
   N   9    1.4305     0.8251     0.0000 
   C  10    2.1882     1.4325     0.8277     0.0000 
   C  11    2.8622     2.1855     1.4317     0.8241     0.0000 
   C  12    3.6064     2.8667     2.1909     1.4341     0.8292     0.0000 
   N  13    4.3739     3.6029     2.9803     2.1857     1.6517     0.8225 

              N  13
              -----------
   N  13    0.0000 



ATOMIC CHARGES
   C   1   -0.0003219584
   C   2   -0.0000200191
   C   3   -0.0003219584
   C   4   -0.0042207527
   C   5   -0.0207404943
   C   6   -0.0042207527
   C   7    0.0451410904
   C   8    0.0934016244
   N   9   -0.2165608117
   C  10    0.1048579952
   C  11    0.1241418463
   C  12    0.0746797499
   N  13   -0.1958155590


BOND ANGLES
   2    1    6  Car  Car  Car    120.182
   1    2    3  Car  Car  Car    119.930
   2    3    4  Car  Car  Car    120.012
   3    4    5  Car  Car  Car    119.786
   4    5    7  Car  Car   C3    119.977
   6    5    7  Car  Car   C3    120.062
   4    5    6  Car  Car  Car    119.961
   1    6    5  Car  Car  Car    120.129
   5    7    8  Car   C3   C3    119.838
   7    8    9   C3   C3   N3    119.878
   8    9   10   C3   N3   C3    120.164
   9   10   11   N3   C3   C3    120.160
  10   11   12   C3   C3   C1    120.323
  11   12   13   C3   C1   N1    179.791


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