Sign In Join Free

Products Information

1-benzylpiperazine
1-benzylpiperazine ID: AN-27140
CAS:860027-50-5
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:N1(CCNCC1)Cc1ccccc1	75994
FORMULA: C11H16N2
MASS: 176.2581
EXACT MASS: 176.1313485
INTERATOMIC DISTANCES

              N   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    2.0000     0.0000 
   C   3    1.0001     1.7321     0.0000 
   C   4    1.0000     1.7320     1.7321     0.0000 
   C   5    1.7321     1.0001     1.0000     2.0000     0.0000 
   C   6    1.7320     1.0000     2.0000     1.0000     1.7321     0.0000 
   C   7    1.0000     3.0000     1.7321     1.7320     2.6458     2.6457 
   C   8    1.7321     3.6056     2.0000     2.6458     3.0000     3.4641 
   C   9    2.0000     3.4641     1.7320     3.0000     2.6457     3.6056 
   C  10    2.6458     4.5826     3.0000     3.4641     4.0000     4.3589 
   C  11    3.0000     4.3589     2.6457     4.0000     3.4641     4.5826 
   C  12    3.4641     5.2915     3.6055     4.3589     4.5826     5.1962 
   C  13    3.6056     5.1962     3.4641     4.5826     4.3589     5.2915 
   H  14    1.5968     2.0295     0.6199     2.3451     1.0812     2.5068 
   H  15    1.0813     2.3451     0.6200     2.0295     1.5967     2.5068 
   H  16    1.0813     2.3451     2.0296     0.6200     2.5069     1.5967 
   H  17    1.5968     2.0295     2.3452     0.6200     2.5069     1.0812 
   H  18    2.3451     1.0813     1.5967     2.5068     0.6200     2.0295 
   H  19    2.0295     1.5968     1.0812     2.5068     0.6199     2.3451 
   H  20    2.0295     1.5968     2.5069     1.0812     2.3452     0.6200 
   H  21    2.3451     1.0813     2.5069     1.5967     2.0296     0.6200 
   H  22    1.5967     3.5889     2.3451     2.1829     3.2657     3.1512 
   H  23    1.0812     2.9561     2.0296     1.4155     2.8114     2.4059 
   H  24    2.6200     0.6200     2.2901     2.2901     1.4158     1.4158 
   H  25    1.7733     2.9436     1.2346     2.7431     2.0699     3.2069 
   H  26    2.8292     4.8212     3.3533     3.5191     4.3433     4.4726 
   H  27    3.3533     4.4726     2.8291     4.3433     3.5191     4.8212 
   H  28    4.0131     5.8809     4.2100     4.8708     5.1927     5.7415 
   H  29    4.2100     5.7415     4.0130     5.1927     4.8707     5.8808 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0001     0.0000 
   C   9    1.7321     1.0000     0.0000 
   C  10    1.7321     1.0000     1.7320     0.0000 
   C  11    2.6458     1.7320     1.0000     2.0000     0.0000 
   C  12    2.6458     1.7320     2.0000     1.0000     1.7320     0.0000 
   C  13    3.0000     2.0000     1.7320     1.7320     1.0000     1.0000 
   H  14    2.1829     2.1943     1.6279     3.1671     2.3875     3.6167 
   H  15    1.4156     1.4332     1.1266     2.4267     2.0783     2.9898 
   H  16    1.4156     2.4060     2.9562     3.1022     3.9400     4.0507 
   H  17    2.1829     3.1513     3.5889     3.8918     4.5875     4.8282 
   H  18    3.2657     3.5889     3.1512     4.5875     3.8917     5.1245 
   H  19    2.8113     2.9560     2.4059     3.9399     3.1021     4.3997 
   H  20    2.8113     3.7220     4.0024     4.5429     4.9969     5.4395 
   H  21    3.2657     4.0761     4.1713     4.9780     5.1332     5.8078 
   H  22    0.6200     1.0813     2.0295     1.4156     2.8113     2.4059 
   H  23    0.6200     1.5969     2.3452     2.1830     3.2657     3.1513 
   H  24    3.6200     4.2101     4.0131     5.1927     4.8708     5.8809 
   H  25    1.8397     1.4158     0.6200     2.2901     1.4158     2.6200 
   H  26    1.8397     1.4158     2.2901     0.6201     2.6200     1.4158 
   H  27    3.1408     2.2900     1.4157     2.6199     0.6200     2.2900 
   H  28    3.1408     2.2901     2.6200     1.4158     2.2901     0.6200 
   H  29    3.6200     2.6199     2.2900     2.2900     1.4158     1.4157 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    3.3039     0.0000 
   H  15    2.8556     0.7971     0.0000 
   H  16    4.3998     2.6463     2.1562     0.0000 
   H  17    5.1245     2.9532     2.6463     0.7971     0.0000 
   H  18    4.8281     1.5278     2.1652     3.0557     2.9499     0.0000 
   H  19    4.0506     0.7846     1.5278     2.9499     3.0556     0.7971 
   H  20    5.6350     3.0556     2.9499     1.5278     0.7846     2.6463 
   H  21    5.8749     2.9499     3.0557     2.1652     1.5278     2.1562 
   H  22    2.9561     2.7656     1.9785     1.7321     2.5292     3.8856 
   H  23    3.5889     2.5703     1.8728     0.9350     1.7320     3.4208 
   H  24    5.7415     2.4959     2.9097     2.9097     2.4959     1.2046 
   H  25    2.2901     1.0202     0.7184     2.8259     3.3573     2.5480 
   H  26    2.2901     3.6052     2.8284     3.0690     3.8654     4.9496 
   H  27    1.4158     2.4458     2.3361     4.3562     4.9496     3.8653 
   H  28    1.4158     4.2354     3.5973     4.5178     5.3075     5.7400 
   H  29    0.6200     3.7988     3.4161     5.0189     5.7400     5.3074 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.9532     0.0000 
   H  21    2.6463     0.7971     0.0000 
   H  22    3.4207     3.2325     3.7661     0.0000 
   H  23    3.0945     2.4432     3.0114     0.7971     0.0000 
   H  24    1.9203     1.9203     1.2046     4.2079     3.5650     0.0000 
   H  25    1.7906     3.6656     3.7365     2.2860     2.3981     3.4641 
   H  26    4.3562     4.5738     5.0909     1.3414     2.1356     5.4400 
   H  27    3.0690     5.2854     5.3348     3.3699     3.7574     4.9340 
   H  28    5.0188     5.9514     6.3574     2.8161     3.5956     6.4759 
   H  29    4.5177     6.2391     6.4566     3.5650     4.2080     6.2700 

              H  25      H  26      H  27      H  28      H  29
              -------------------------------------------------------
   H  25    0.0000 
   H  26    2.8059     0.0000 
   H  27    1.6199     3.2400     0.0000 
   H  28    3.2400     1.6200     2.8059     0.0000 
   H  29    2.8059     2.8059     1.6200     1.6199     0.0000 



ATOMIC CHARGES
   N   1   -0.2957584594
   N   2   -0.3135563195
   C   3    0.0118034018
   C   4    0.0118034018
   C   5    0.0087344567
   C   6    0.0087344567
   C   7    0.0241276240
   C   8   -0.0333610908
   C   9   -0.0573431655
   C  10   -0.0573431655
   C  11   -0.0614605279
   C  12   -0.0614605279
   C  13   -0.0617406695
   H  14    0.0439064386
   H  15    0.0439064386
   H  16    0.0439064386
   H  17    0.0439064386
   H  18    0.0436519518
   H  19    0.0436519518
   H  20    0.0436519518
   H  21    0.0436519518
   H  22    0.0475644891
   H  23    0.0475644891
   H  24    0.1220258277
   H  25    0.0620699700
   H  26    0.0620699700
   H  27    0.0617669589
   H  28    0.0617669589
   H  29    0.0617583596


BOND ANGLES
   3    1    4   C3   N3   C3    120.001
   3    1    7   C3   N3   C3    119.998
   4    1    7   C3   N3   C3    120.001
   5    2    6   C3   N3   C3    120.001
   5    2   24   C3   N3   HC    119.998
   6    2   24   C3   N3   HC    120.001
   1    3    5   N3   C3   C3    119.998
   1    3   14   N3   C3   HC    160.007
   1    3   15   N3   C3   HC     79.998
   5    3   14   C3   C3   HC     79.995
   5    3   15   C3   C3   HC    160.004
  14    3   15   HC   C3   HC     80.009
   1    4    6   N3   C3   C3    120.001
   1    4   16   N3   C3   HC     80.004
   1    4   17   N3   C3   HC    160.002
   6    4   16   C3   C3   HC    159.996
   6    4   17   C3   C3   HC     79.997
  16    4   17   HC   C3   HC     79.999
   2    5    3   N3   C3   C3    119.998
   2    5   18   N3   C3   HC     79.998
   2    5   19   N3   C3   HC    160.007
   3    5   18   C3   C3   HC    160.004
   3    5   19   C3   C3   HC     79.995
  18    5   19   HC   C3   HC     80.009
   2    6    4   N3   C3   C3    120.001
   2    6   20   N3   C3   HC    160.002
   2    6   21   N3   C3   HC     80.004
   4    6   20   C3   C3   HC     79.997
   4    6   21   C3   C3   HC    159.996
  20    6   21   HC   C3   HC     79.999
   1    7    8   N3   C3  Car    119.998
   1    7   22   N3   C3   HC    160.004
   1    7   23   N3   C3   HC     79.997
   8    7   22  Car   C3   HC     79.998
   8    7   23  Car   C3   HC    160.005
  22    7   23   HC   C3   HC     80.007
   7    8    9   C3  Car  Car    120.001
   7    8   10   C3  Car  Car    119.998
   9    8   10  Car  Car  Car    120.001
   8    9   11  Car  Car  Car    119.999
   8    9   25  Car  Car   HC    120.001
  11    9   25  Car  Car   HC    120.001
   8   10   12  Car  Car  Car    120.001
   8   10   26  Car  Car   HC    119.997
  12   10   26  Car  Car   HC    120.002
   9   11   13  Car  Car  Car    120.001
   9   11   27  Car  Car   HC    119.998
  13   11   27  Car  Car   HC    120.002
  10   12   13  Car  Car  Car    119.999
  10   12   28  Car  Car   HC    120.001
  13   12   28  Car  Car   HC    120.001
  11   13   12  Car  Car  Car    120.001
  11   13   29  Car  Car   HC    120.002
  12   13   29  Car  Car   HC    119.998


TORSION ANGLES
   4    1    3    5      0.026
   4    1    3   14    179.974
   4    1    3   15    179.974
   7    1    3    5    179.974
   7    1    3   14      0.026
   7    1    3   15      0.026
   3    1    4    6      0.026
   3    1    4   16    179.974
   3    1    4   17    179.974
   7    1    4    6    179.974
   7    1    4   16      0.026
   7    1    4   17      0.026
   3    1    7    8      0.026
   3    1    7   22    179.974
   3    1    7   23    179.974
   4    1    7    8    179.974
   4    1    7   22      0.026
   4    1    7   23      0.026
   6    2    5    3      0.026
   6    2    5   18    179.974
   6    2    5   19    179.974
  24    2    5    3    179.974
  24    2    5   18      0.026
  24    2    5   19      0.026
   5    2    6    4      0.026
   5    2    6   20    179.974
   5    2    6   21    179.974
  24    2    6    4    179.974
  24    2    6   20      0.026
  24    2    6   21      0.026
   1    3    5    2      0.026
   1    3    5   18    179.974
   1    3    5   19    179.974
  14    3    5    2    179.974
  14    3    5   18      0.026
  14    3    5   19      0.026
  15    3    5    2    179.974
  15    3    5   18      0.026
  15    3    5   19      0.026
   1    4    6    2      0.026
   1    4    6   20    179.974
   1    4    6   21    179.974
  16    4    6    2    179.974
  16    4    6   20      0.026
  16    4    6   21      0.026
  17    4    6    2    179.974
  17    4    6   20      0.026
  17    4    6   21      0.026
   1    7    8    9      0.026
   1    7    8   10    179.974
  22    7    8    9    179.974
  22    7    8   10      0.026
  23    7    8    9    179.974
  23    7    8   10      0.026
   7    8    9   11    179.974
   7    8    9   25      0.026
  10    8    9   11      0.026
  10    8    9   25    179.974
   7    8   10   12    179.974
   7    8   10   26      0.026
   9    8   10   12      0.026
   9    8   10   26    179.974
   8    9   11   13      0.026
   8    9   11   27    179.974
  25    9   11   13    179.974
  25    9   11   27      0.026
   8   10   12   13      0.026
   8   10   12   28    179.974
  26   10   12   13    179.974
  26   10   12   28      0.026
   9   11   13   12      0.026
   9   11   13   29    179.974
  27   11   13   12    179.974
  27   11   13   29      0.026
  10   12   13   11      0.026
  10   12   13   29    179.974
  28   12   13   11    179.974
  28   12   13   29      0.026