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4-(aminomethyl)piperidine-1-carboxamidine dihydrochloride
4-(aminomethyl)piperidine-1-carboxamidine dihydrochloride ID: AN-9877
CAS:162696-05-1
Supplier:AN PharmaTech Co Ltd

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SMILES:Cl.Cl.N1(CCC(CC1)CN)C(=N)N	2756503
FORMULA: C7H18Cl2N4
MASS: 229.1506
EXACT MASS: 228.0908520
INTERATOMIC DISTANCES

             Cl   1     Cl   2      N   3      N   4      N   5      N   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    2.5000     0.0000 
   N   3    3.5124     4.0108     0.0000 
   N   4    4.7765     3.0109     3.6055     0.0000 
   N   5    4.4563     5.5775     1.7320     5.2915     0.0000 
   N   6    2.7956     4.3664     1.7320     5.0000     1.7320     0.0000 
   C   7    4.2821     3.4766     2.0000     1.7320     3.6055     3.6055 
   C   8    4.7810     4.3713     1.7320     2.6457     3.0000     3.4641 
   C   9    3.2887     2.6581     1.7320     2.0000     3.4641     3.0000 
   C  10    4.4563     4.5944     1.0000     3.4641     2.0000     2.6457 
   C  11    2.7956     3.0109     1.0000     3.0000     2.6457     2.0000 
   C  12    4.9332     3.6176     3.0000     1.0000     4.5826     4.5826 
   C  13    3.5124     4.5920     1.0000     4.5826     1.0000     1.0000 
   H  14    4.8994     4.0255     2.3716     1.8396     3.8242     4.0601 
   H  15    5.2359     4.5554     2.3451     2.4059     3.5889     4.0761 
   H  16    5.3024     4.9903     2.0295     3.1512     2.9561     3.7220 
   H  17    2.7533     2.0903     2.0295     2.1944     3.7220     2.9561 
   H  18    3.5246     2.3999     2.3451     1.4332     4.0761     3.5889 
   H  19    5.0755     5.1452     1.5968     3.7220     2.1944     3.1512 
   H  20    4.5738     5.0082     1.0813     4.0761     1.4332     2.4059 
   H  21    2.4345     3.1765     1.0813     3.5889     2.4059     1.4332 
   H  22    2.2863     2.4369     1.5968     2.9561     3.1512     2.1944 
   H  23    5.5021     4.0138     3.5889     1.0812     5.1245     5.1957 
   H  24    5.3116     4.1835     2.9561     1.5968     4.3997     4.6339 
   H  25    5.3066     3.3630     4.2100     0.6200     5.8808     5.6200 
   H  26    4.2327     2.3908     3.4849     0.6201     5.2100     4.7206 
   H  27    4.6349     5.9860     2.2901     5.8808     0.6200     1.8396 
   H  28    4.9281     5.8298     1.8397     5.2100     0.6201     2.2901 
   H  29    3.0724     4.8775     2.2901     5.6200     1.8396     0.6200 
   H  30    1.0000     2.6926     4.5044     5.3885     5.4354     3.7465 
   H  31    2.6926     1.0000     4.9031     3.9098     6.3870     5.0286 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    1.7320     1.0000     2.0000     0.0000 
   C  11    1.7320     2.0000     1.0000     1.7320     0.0000 
   C  12    1.0000     1.7320     1.7320     2.6457     2.6457     0.0000 
   C  13    3.0000     2.6457     2.6457     1.7320     1.7320     4.0000 
   H  14    0.6200     0.8743     1.6199     1.8397     2.2900     0.8743 
   H  15    1.0813     0.6200     2.0295     1.5967     2.5068     1.4156 
   H  16    1.5968     0.6200     2.3451     1.0812     2.5068     2.1829 
   H  17    1.5968     2.3451     0.6200     2.5068     1.0812     2.1829 
   H  18    1.0813     2.0295     0.6200     2.5068     1.5967     1.4156 
   H  19    2.0295     1.0812     2.5068     0.6200     2.3451     2.8113 
   H  20    2.3451     1.5967     2.5068     0.6200     2.0295     3.2657 
   H  21    2.3451     2.5068     1.5967     2.0295     0.6200     3.2657 
   H  22    2.0295     2.5068     1.0812     2.3451     0.6200     2.8113 
   H  23    1.5967     2.1829     2.3451     3.1512     3.2657     0.6200 
   H  24    1.0812     1.4155     2.0295     2.4059     2.8113     0.6200 
   H  25    2.2901     3.1407     2.6200     4.0130     3.6200     1.4158 
   H  26    1.8397     2.8292     1.7733     3.5192     2.7431     1.4158 
   H  27    4.2100     3.6200     4.0130     2.6200     3.1407     5.1927 
   H  28    3.4849     2.7431     3.5192     1.7733     2.8292     4.4187 
   H  29    4.2100     4.0130     3.6200     3.1407     2.6200     5.1927 
   H  30    5.1274     5.7047     4.1275     5.4354     3.7465     5.6824 
   H  31    4.4766     5.3659     3.6451     5.5492     3.9098     4.5869 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    3.3533     0.0000 
   H  15    3.2657     0.5870     0.0000 
   H  16    2.8113     1.3135     0.7971     0.0000 
   H  17    2.8113     2.2128     2.6463     2.9532     0.0000 
   H  18    3.2657     1.6309     2.1562     2.6463     0.7971     0.0000 
   H  19    2.1829     1.9444     1.5278     0.7846     3.0556     2.9499 
   H  20    1.4156     2.4530     2.1652     1.5278     2.9499     3.0557 
   H  21    1.4156     2.8867     3.0557     2.9499     1.5278     2.1652 
   H  22    2.1829     2.6367     2.9499     3.0556     0.7846     1.5278 
   H  23    4.5875     1.3134     1.7321     2.5292     2.7656     1.9785 
   H  24    3.9399     0.5869     0.9350     1.7320     2.5703     1.8728 
   H  25    5.1927     2.2900     2.8161     3.5956     2.7952     2.0484 
   H  26    4.4187     2.1302     2.7170     3.3947     1.7992     1.1541 
   H  27    1.4158     4.4422     4.2079     3.5650     4.2219     4.6305 
   H  28    1.4158     3.6056     3.2887     2.5833     3.8679     4.1068 
   H  29    1.4158     4.6468     4.6305     4.2219     3.5650     4.2079 
   H  30    4.5044     5.7473     6.1257     6.2467     3.5469     4.2684 
   H  31    5.3889     5.0231     5.5553     5.9841     3.0609     3.3995 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    2.6463     2.1562     0.0000 
   H  22    2.9532     2.6463     0.7971     0.0000 
   H  23    3.2325     3.7661     3.8856     3.4207     0.0000 
   H  24    2.4432     3.0114     3.4208     3.0945     0.7971     0.0000 
   H  25    4.2219     4.6305     4.2079     3.5650     1.2045     1.9203 
   H  26    3.8679     4.1068     3.2887     2.5833     1.6620     2.0355 
   H  27    2.7952     2.0484     2.8161     3.5956     5.7400     5.0188 
   H  28    1.7992     1.1541     2.7170     3.3947     4.9190     4.1585 
   H  29    3.5956     2.8161     2.0484     2.7952     5.8036     5.2253 
   H  30    6.0554     5.5704     3.4240     3.1980     6.2170     6.1145 
   H  31    6.1138     5.9323     3.9859     3.3073     4.9485     5.1649 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    1.0739     0.0000 
   H  27    6.4759     5.7745     0.0000 
   H  28    5.7745     5.2017     1.0739     0.0000 
   H  29    6.2400     5.3371     1.7320     2.4522     0.0000 
   H  30    5.8635     4.8024     5.5828     5.9199     3.9574     0.0000 
   H  31    4.1870     3.2959     6.7467     6.6892     5.4782     2.5000 

              H  31
              -----------
   H  31    0.0000 



ATOMIC CHARGES
  Cl   1   -0.1453996612
  Cl   2   -0.1453996612
   N   3   -0.2252431081
   N   4   -0.3297148184
   N   5   -0.2517633090
   N   6   -0.1334745485
   C   7   -0.0233188937
   C   8   -0.0197736995
   C   9   -0.0197736995
   C  10    0.0608065549
   C  11    0.0608065549
   C  12   -0.0038845315
   C  13    0.3620154214
   H  14    0.0314834726
   H  15    0.0296966814
   H  16    0.0296966814
   H  17    0.0296966814
   H  18    0.0296966814
   H  19    0.0633945493
   H  20    0.0633945493
   H  21    0.0633945493
   H  22    0.0633945493
   H  23    0.0424524955
   H  24    0.0424524955
   H  25    0.1182229012
   H  26    0.1182229012
   H  27    0.2411612114
   H  28    0.2411612114
   H  29    0.3057964654
   H  30    0.1453996612
   H  31    0.1453996612


BOND ANGLES
  10    3   11   C3  Npl   C3    119.999
  10    3   13   C3  Npl   C+    120.001
  11    3   13   C3  Npl   C+    120.001
  12    4   25   C3   N3   HC    120.001
  12    4   26   C3   N3   HC    120.002
  25    4   26   HC   N3   HC    119.997
  13    5   27   C+  Npl   HC    120.001
  13    5   28   C+  Npl   HC    120.002
  27    5   28   HC  Npl   HC    119.997
  13    6   29   C+   N2   HC    120.001
   8    7    9   C3   C3   C3    119.999
   8    7   12   C3   C3   C3    120.001
   8    7   14   C3   C3   HC     60.002
   9    7   12   C3   C3   C3    120.001
   9    7   14   C3   C3   HC    179.974
  12    7   14   C3   C3   HC     59.998
   7    8   10   C3   C3   C3    120.001
   7    8   15   C3   C3   HC     80.004
   7    8   16   C3   C3   HC    160.002
  10    8   15   C3   C3   HC    159.996
  10    8   16   C3   C3   HC     79.997
  15    8   16   HC   C3   HC     79.999
   7    9   11   C3   C3   C3    120.001
   7    9   17   C3   C3   HC    160.002
   7    9   18   C3   C3   HC     80.004
  11    9   17   C3   C3   HC     79.997
  11    9   18   C3   C3   HC    159.996
  17    9   18   HC   C3   HC     79.999
   3   10    8  Npl   C3   C3    120.001
   3   10   19  Npl   C3   HC    160.002
   3   10   20  Npl   C3   HC     80.004
   8   10   19   C3   C3   HC     79.997
   8   10   20   C3   C3   HC    159.996
  19   10   20   HC   C3   HC     79.999
   3   11    9  Npl   C3   C3    120.001
   3   11   21  Npl   C3   HC     80.004
   3   11   22  Npl   C3   HC    160.002
   9   11   21   C3   C3   HC    159.996
   9   11   22   C3   C3   HC     79.997
  21   11   22   HC   C3   HC     79.999
   4   12    7   N3   C3   C3    120.001
   4   12   23   N3   C3   HC     79.995
   4   12   24   N3   C3   HC    160.002
   7   12   23   C3   C3   HC    160.004
   7   12   24   C3   C3   HC     79.997
  23   12   24   HC   C3   HC     80.007
   3   13    5  Npl   C+  Npl    120.001
   3   13    6  Npl   C+   N2    120.001
   5   13    6  Npl   C+   N2    119.999


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