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5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole hydrochloride
5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole hydrochloride ID: AN-15431
CAS:86347-15-1
Supplier:AN PharmaTech Co Ltd

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SMILES:Cl.[nH]1c(C(c2c(c(ccc2)C)C)C)cnc1	68601
FORMULA: C13H17ClN2
MASS: 236.7405
EXACT MASS: 236.1080262
INTERATOMIC DISTANCES

             Cl   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   N   2    4.2373     0.0000 
   N   3    2.6655     1.6181     0.0000 
   C   4    4.5440     1.7820     2.5876     0.0000 
   C   5    4.4493     2.6766     3.0608     1.0000     0.0000 
   C   6    5.3456     3.5128     4.0554     1.7320     1.0000     0.0000 
   C   7    3.8559     1.0000     1.6181     1.0000     1.7320     2.6457 
   C   8    5.5026     2.0885     3.3317     1.0000     1.7320     2.0000 
   C   9    5.5430     4.3964     4.7031     2.6457     1.7320     1.0000 
   C  10    3.6285     2.9963     2.8220     1.7320     1.0000     1.7320 
   C  11    6.1812     3.6778     4.5663     2.0000     1.7321     1.0001 
   C  12    4.9086     4.5981     4.5513     3.0000     2.0000     1.7320 
   C  13    3.9134     3.9959     3.6928     2.6457     1.7320     2.0000 
   C  14    2.8570     1.6180     0.9999     1.7820     2.0886     3.0883 
   C  15    6.5196     5.2445     5.6742     3.4641     2.6458     1.7321 
   C  16    3.6272     1.0000     1.0000     2.5876     3.3317     4.2636 
   H  17    4.7095     1.3064     2.4582     0.6200     1.6200     2.2901 
   H  18    5.3757     1.5936     3.0114     1.1766     2.1114     2.5558 
   H  19    6.1037     2.4702     3.8518     1.6200     2.2901     2.3716 
   H  20    5.6945     2.6368     3.7284     1.1766     1.5200     1.4956 
   H  21    3.0572     2.7191     2.2803     1.8397     1.4158     2.2901 
   H  22    5.8890     3.0914     4.0831     1.4956     1.5201     1.1766 
   H  23    6.7218     3.9072     4.9585     2.3716     2.2901     1.6200 
   H  24    6.5195     4.2738     5.0794     2.5558     2.1115     1.1767 
   H  25    5.2010     5.2058     5.0848     3.6200     2.6200     2.2901 
   H  26    3.5815     4.3262     3.7934     3.1408     2.2901     2.6200 
   H  27    4.8531     0.6200     2.2160     1.9763     2.9537     3.6765 
   H  28    2.5735     2.2160     1.4537     1.9763     1.9696     2.9448 
   H  29    6.6704     4.9738     5.5726     3.1995     2.5121     1.5201 
   H  30    7.1283     5.7946     6.2809     4.0130     3.2380     2.2901 
   H  31    6.4254     5.5713     5.8403     3.8121     2.9083     2.1114 
   H  32    3.9060     1.4538     1.4537     3.1609     3.9407     4.8590 
   H  33    1.0000     5.0903     3.4792     5.5268     5.4492     6.3408 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    3.4641     3.0000     0.0000 
   C  10    2.0000     2.6457     2.0000     0.0000 
   C  11    3.0000     1.7321     1.7321     2.6458     0.0000 
   C  12    3.6055     3.6055     1.0000     1.7320     2.6458     0.0000 
   C  13    3.0000     3.4641     1.7320     1.0000     3.0000     1.0000 
   C  14    1.0000     2.6767     3.7046     1.8366     3.6780     3.5687 
   C  15    4.3589     3.6056     1.0001     3.0000     2.0000     1.7321 
   C  16    1.6180     3.0608     5.0579     3.3805     4.5663     5.0902 
   H  17    0.8743     0.8743     3.2380     2.2901     2.3716     3.6200 
   H  18    1.5200     0.6200     3.5505     2.9083     2.3521     4.0750 
   H  19    2.2901     0.6201     3.3533     3.2380     1.8397     4.0601 
   H  20    2.1114     0.6200     2.4825     2.5121     1.1121     3.1879 
   H  21    1.7733     2.8292     2.6200     0.6201     3.1409     2.2901 
   H  22    2.4825     1.1121     2.1114     2.5121     0.6200     2.9083 
   H  23    3.3533     1.8397     2.2901     3.2380     0.6200     3.2380 
   H  24    3.5505     2.3521     1.5201     2.9083     0.6200     2.5121 
   H  25    4.2100     4.2100     1.4158     2.2901     3.1408     0.6200 
   H  26    3.3533     4.0130     2.2901     1.4158     3.6201     1.4158 
   H  27    1.4537     1.9696     4.6191     3.4280     3.6730     4.9358 
   H  28    1.4537     2.9537     3.4125     1.4355     3.6730     3.1347 
   H  29    4.1517     3.1880     1.1767     3.0634     1.4956     2.1115 
   H  30    4.9340     4.0601     1.6200     3.6200     2.3716     2.2901 
   H  31    4.6403     4.0750     1.1766     3.0634     2.5558     1.5201 
   H  32    2.2160     3.5404     5.6699     3.9982     5.1141     5.7100 
   H  33    4.7993     6.4736     6.5080     4.6186     7.1812     5.8302 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.7495     0.0000 
   C  15    2.6458     4.6798     0.0000 
   C  16    4.3396     1.6180     5.9717     0.0000 
   H  17    3.2380     1.8559     4.0131     2.2291     0.0000 
   H  18    3.8121     2.5190     4.2047     2.5916     0.6949     0.0000 
   H  19    4.0130     3.2623     3.8242     3.4685     1.4158     0.8769 
   H  20    3.1995     2.9585     3.0148     3.5762     1.3470     1.2399 
   H  21    1.4158     1.3374     3.6201     2.9434     2.2901     2.9659 
   H  22    3.0634     3.2497     2.5558     4.0065     1.7876     1.7321 
   H  23    3.6200     4.1237     2.3716     4.8490     2.6200     2.4324 
   H  24    3.0634     4.1549     1.4956     5.1400     2.9703     2.9720 
   H  25    1.4158     4.1177     1.8397     5.6679     4.2400     4.6900 
   H  26    0.6201     2.9276     3.1409     4.5453     3.7058     4.3170 
   H  27    4.4238     2.2160     5.3971     1.4537     1.3865     1.3774 
   H  28    2.2437     0.6200     4.4089     2.2160     2.2196     2.9115 
   H  29    2.9083     4.5979     0.6200     5.7687     3.6981     3.8024 
   H  30    3.2380     5.2890     0.6200     6.5508     4.5380     4.6722 
   H  31    2.5121     4.8404     0.6200     6.2300     4.3934     4.6551 
   H  32    4.9521     2.2159     6.5749     0.6200     2.7500     3.0196 
   H  33    4.8456     3.8079     7.4744     4.3768     5.6637     6.3173 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    3.4458     2.8250     0.0000 
   H  22    1.2732     0.4922     2.9171     0.0000 
   H  23    1.7320     1.2733     3.7059     0.8768     0.0000 
   H  24    2.4324     1.7321     3.4625     1.2399     0.8768     0.0000 
   H  25    4.6469     3.7712     2.8059     3.4624     3.7058     2.9171 
   H  26    4.5802     3.7870     1.6200     3.6728     4.2400     3.6728 
   H  27    2.2062     2.5749     3.2255     3.0596     3.8051     4.2883 
   H  28    3.5661     3.1211     0.8447     3.3310     4.1812     4.0811 
   H  29    3.3349     2.5762     3.6728     2.0939     1.7876     0.9262 
   H  30    4.2100     3.4508     4.2400     2.9702     2.6200     1.7876 
   H  31    4.3469     3.5086     3.6728     3.0738     2.9702     2.0939 
   H  32    3.8880     4.0890     3.5496     4.5376     5.3605     5.6997 
   H  33    7.0681     6.6840     4.0543     6.8863     7.7213     7.5157 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    1.6200     0.0000 
   H  27    5.5529     4.8032     0.0000 
   H  28    3.6462     2.3518     2.7974     0.0000 
   H  29    2.3470     3.4625     5.0627     4.4056     0.0000 
   H  30    2.2901     3.7059     5.9130     5.0273     0.8768     0.0000 
   H  31    1.4245     2.9171     5.7788     4.4984     1.2399     0.8768 
   H  32    6.2866     5.1411     1.7289     2.7973     6.3556     7.1486 
   H  33    6.0785     4.4630     5.6947     3.5641     7.6470     8.0776 

              H  31      H  32      H  33
              ---------------------------------
   H  31    0.0000 
   H  32    6.8434     0.0000 
   H  33    7.3503     4.5555     0.0000 



ATOMIC CHARGES
  Cl   1   -0.1453996612
   N   2   -0.3477198587
   N   3   -0.2439674853
   C   4    0.0232319749
   C   5   -0.0356177138
   C   6   -0.0437441780
   C   7    0.0425355403
   C   8   -0.0529269768
   C   9   -0.0472605470
   C  10   -0.0576862890
   C  11   -0.0391834131
   C  12   -0.0585715999
   C  13   -0.0612179373
   C  14    0.0489814354
   C  15   -0.0394516408
   C  16    0.0935183050
   H  17    0.0409512349
   H  18    0.0239154546
   H  19    0.0239154546
   H  20    0.0239154546
   H  21    0.0620563528
   H  22    0.0277701747
   H  23    0.0277701747
   H  24    0.0277701747
   H  25    0.0620284465
   H  26    0.0617750653
   H  27    0.1665008071
   H  28    0.0847747289
   H  29    0.0277616597
   H  30    0.0277616597
   H  31    0.0277616597
   H  32    0.1026518818
   H  33    0.1453996612


BOND ANGLES
   7    2   16  Car  Nar  Car    107.997
   7    2   27  Car  Nar   HC    126.007
  16    2   27  Car  Nar   HC    125.996
  14    3   16  Car  Nar  Car    107.999
   5    4    7  Car   C3  Car    120.001
   5    4    8  Car   C3   C3    120.001
   5    4   17  Car   C3   HC    179.974
   7    4    8  Car   C3   C3    119.999
   7    4   17  Car   C3   HC     59.999
   8    4   17   C3   C3   HC     59.999
   4    5    6   C3  Car  Car    120.001
   4    5   10   C3  Car  Car    120.001
   6    5   10  Car  Car  Car    119.999
   5    6    9  Car  Car  Car    120.001
   5    6   11  Car  Car   C3    120.001
   9    6   11  Car  Car   C3    119.998
   2    7    4  Nar  Car   C3    125.999
   2    7   14  Nar  Car  Car    107.998
   4    7   14   C3  Car  Car    126.002
   4    8   18   C3   C3   HC     89.999
   4    8   19   C3   C3   HC    179.974
   4    8   20   C3   C3   HC     90.001
  18    8   19   HC   C3   HC     90.005
  18    8   20   HC   C3   HC    179.974
  19    8   20   HC   C3   HC     89.995
   6    9   12  Car  Car  Car    120.001
   6    9   15  Car  Car   C3    119.998
  12    9   15  Car  Car   C3    120.001
   5   10   13  Car  Car  Car    120.001
   5   10   21  Car  Car   HC    120.002
  13   10   21  Car  Car   HC    119.997
   6   11   22  Car   C3   HC     89.996
   6   11   23  Car   C3   HC    179.974
   6   11   24  Car   C3   HC     90.004
  22   11   23   HC   C3   HC     90.000
  22   11   24   HC   C3   HC    179.974
  23   11   24   HC   C3   HC     90.000
   9   12   13  Car  Car  Car    119.999
   9   12   25  Car  Car   HC    120.001
  13   12   25  Car  Car   HC    120.001
  10   13   12  Car  Car  Car    120.001
  10   13   26  Car  Car   HC    119.997
  12   13   26  Car  Car   HC    120.002
   3   14    7  Nar  Car  Car    108.004
   3   14   28  Nar  Car   HC    126.001
   7   14   28  Car  Car   HC    125.995
   9   15   29  Car   C3   HC     90.004
   9   15   30  Car   C3   HC    179.974
   9   15   31  Car   C3   HC     89.996
  29   15   30   HC   C3   HC     90.000
  29   15   31   HC   C3   HC    179.974
  30   15   31   HC   C3   HC     90.000
   2   16    3  Nar  Car  Nar    108.002
   2   16   32  Nar  Car   HC    126.001
   3   16   32  Nar  Car   HC    125.997


TORSION ANGLES
  16    2    7    4    179.974
  16    2    7   14      0.026
  27    2    7    4      0.026
  27    2    7   14    179.974
   7    2   16    3      0.026
   7    2   16   32    179.974
  27    2   16    3    179.974
  27    2   16   32      0.026
  16    3   14    7      0.026
  16    3   14   28    179.974
  14    3   16    2      0.026
  14    3   16   32    179.974
   7    4    5    6    179.974
   7    4    5   10      0.026
   8    4    5    6      0.026
   8    4    5   10    179.974
  17    4    5    6    180.000
  17    4    5   10    180.000
   5    4    7    2    179.974
   5    4    7   14      0.026
   8    4    7    2      0.026
   8    4    7   14    179.974
  17    4    7    2      0.026
  17    4    7   14    179.974
   5    4    8   18    179.974
   5    4    8   19      0.026
   5    4    8   20      0.026
   7    4    8   18      0.026
   7    4    8   19    179.974
   7    4    8   20    179.974
  17    4    8   18      0.026
  17    4    8   19    179.974
  17    4    8   20    179.974
   4    5    6    9    179.974
   4    5    6   11      0.026
  10    5    6    9      0.026
  10    5    6   11    179.974
   4    5   10   13    179.974
   4    5   10   21      0.026
   6    5   10   13      0.026
   6    5   10   21    179.974
   5    6    9   12      0.026
   5    6    9   15    179.974
  11    6    9   12    179.974
  11    6    9   15      0.026
   5    6   11   22      0.026
   5    6   11   23      0.026
   5    6   11   24    179.974
   9    6   11   22    179.974
   9    6   11   23    179.974
   9    6   11   24      0.026
   2    7   14    3      0.026
   2    7   14   28    179.974
   4    7   14    3    179.974
   4    7   14   28      0.026
   6    9   12   13      0.026
   6    9   12   25    179.974
  15    9   12   13    179.974
  15    9   12   25      0.026
   6    9   15   29      0.026
   6    9   15   30    179.974
   6    9   15   31    179.974
  12    9   15   29    179.974
  12    9   15   30      0.026
  12    9   15   31      0.026
   5   10   13   12      0.026
   5   10   13   26    179.974
  21   10   13   12    179.974
  21   10   13   26      0.026
   9   12   13   10      0.026
   9   12   13   26    179.974
  25   12   13   10    179.974
  25   12   13   26      0.026


CHIRAL ATOMS
  25   12   13   26      0.026