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2-bromo-N-cyclohexyl-aniline
2-bromo-N-cyclohexyl-aniline ID: AN-27124
CAS:858516-27-5
Supplier:AN PharmaTech Co Ltd

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SMILES:Brc1c(NC2CCCCC2)cccc1	12169344
FORMULA: C12H16BrN
MASS: 254.1661
EXACT MASS: 253.0466115
INTERATOMIC DISTANCES

             Br   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   N   2    2.0000     0.0000 
   C   3    3.0000     1.0001     0.0000 
   C   4    3.6055     1.7321     1.0000     0.0000 
   C   5    3.6056     1.7321     1.0000     1.7320     0.0000 
   C   6    4.5826     2.6458     1.7320     1.0000     2.0000     0.0000 
   C   7    4.5826     2.6458     1.7320     2.0000     1.0000     1.7320 
   C   8    5.0000     3.0000     2.0000     1.7320     1.7320     1.0000 
   C   9    1.7320     1.0000     1.7321     2.0000     2.6458     3.0000 
   C  10    1.0000     1.7320     2.6458     3.0000     3.4641     4.0000 
   C  11    2.6458     1.7321     2.0000     1.7320     3.0000     2.6457 
   C  12    1.7320     2.6457     3.4641     3.6056     4.3589     4.5826 
   C  13    3.0000     2.6458     3.0000     2.6457     4.0000     3.4641 
   C  14    2.6457     3.0000     3.6056     3.4641     4.5826     4.3589 
   H  15    2.7431     0.8744     0.6200     0.8743     1.6200     1.8396 
   H  16    3.1102     1.4156     1.0812     0.6199     2.0295     1.5967 
   H  17    3.8981     2.1829     1.5967     0.6199     2.3450     1.0812 
   H  18    3.8981     2.1829     1.5967     2.3451     0.6200     2.5068 
   H  19    3.1102     1.4155     1.0812     2.0295     0.6200     2.5068 
   H  20    4.6339     2.8114     2.0295     1.0813     2.5068     0.6200 
   H  21    5.1957     3.2657     2.3451     1.5968     2.5068     0.6200 
   H  22    5.1957     3.2657     2.3451     2.5069     1.5967     2.0296 
   H  23    4.6340     2.8114     2.0296     2.5069     1.0813     2.3451 
   H  24    5.4894     3.4977     2.5068     2.0295     2.3451     1.0812 
   H  25    5.4894     3.4978     2.5068     2.3451     2.0295     1.5967 
   H  26    1.7732     0.6200     1.4158     2.2901     1.8397     3.1408 
   H  27    3.1408     1.8397     1.7732     1.2347     2.7431     2.0699 
   H  28    1.8397     3.1407     4.0130     4.2100     4.8708     5.1927 
   H  29    3.6200     3.1408     3.3533     2.8292     4.3433     3.5191 
   H  30    3.1407     3.6200     4.2101     4.0131     5.1927     4.8708 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    3.4641     3.6056     0.0000 
   C  10    4.3589     4.5826     1.0000     0.0000 
   C  11    3.6055     3.4641     1.0001     1.7321     0.0000 
   C  12    5.1962     5.2915     1.7320     1.0000     2.0000     0.0000 
   C  13    4.5826     4.3589     1.7321     2.0000     1.0000     1.7321 
   C  14    5.2915     5.1962     2.0000     1.7320     1.7321     1.0000 
   H  15    2.2901     2.3715     1.2347     2.2146     1.3800     2.9436 
   H  16    2.5068     2.3450     1.4333     2.4267     1.1267     2.9899 
   H  17    2.5068     2.0295     2.1944     3.1671     1.6278     3.6167 
   H  18    1.0813     2.0295     3.1512     3.8917     3.5889     4.8281 
   H  19    1.5968     2.3451     2.4059     3.1021     2.9561     4.0506 
   H  20    2.3451     1.5967     2.9562     3.9400     2.4059     4.3998 
   H  21    2.0295     1.0812     3.5889     4.5875     3.1512     5.1245 
   H  22    0.6200     1.0813     4.0762     4.9780     4.1713     5.8078 
   H  23    0.6200     1.5967     3.7221     4.5430     4.0024     5.4396 
   H  24    1.5968     0.6200     4.0024     4.9969     3.7220     5.6350 
   H  25    1.0813     0.6200     4.1713     5.1332     4.0761     5.8749 
   H  26    2.8292     3.3533     1.4158     1.8397     2.2901     2.8292 
   H  27    3.2069     2.9435     1.4158     2.2901     0.6200     2.6200 
   H  28    5.7415     5.8808     2.2900     1.4158     2.6200     0.6200 
   H  29    4.8212     4.4726     2.2901     2.6200     1.4158     2.2901 
   H  30    5.8809     5.7415     2.6200     2.2901     2.2901     1.4158 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0001     0.0000 
   H  15    2.3800     3.0074     0.0000 
   H  16    2.0784     2.8556     0.5869     0.0000 
   H  17    2.3875     3.3039     1.3134     0.7970     0.0000 
   H  18    4.5875     5.1245     2.2128     2.6463     2.9532     0.0000 
   H  19    3.9399     4.3997     1.6309     2.1561     2.6462     0.7971 
   H  20    3.1022     4.0507     1.9445     1.5278     0.7847     3.0557 
   H  21    3.8917     4.8282     2.4530     2.1652     1.5278     2.9499 
   H  22    5.1332     5.8750     2.8867     3.0557     2.9499     1.5278 
   H  23    4.9969     5.6351     2.6368     2.9499     3.0557     0.7848 
   H  24    4.5429     5.4395     2.7883     2.6462     2.1561     2.6463 
   H  25    4.9779     5.8078     2.9379     2.9532     2.6463     2.1562 
   H  26    3.1408     3.3533     1.4674     2.0285     2.7806     2.1355 
   H  27    1.4158     2.2901     1.1971     0.7185     1.0202     3.3572 
   H  28    2.2901     1.4157     3.5192     3.5974     4.2354     5.3074 
   H  29    0.6200     1.4158     2.7431     2.3361     2.4458     4.9496 
   H  30    1.4158     0.6200     3.6056     3.4162     3.7988     5.7400 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.9499     0.0000 
   H  21    3.0556     0.7971     0.0000 
   H  22    2.1652     2.6464     2.1562     0.0000 
   H  23    1.5279     2.9532     2.6463     0.7970     0.0000 
   H  24    2.9532     1.5278     0.7846     1.5279     2.1652     0.0000 
   H  25    2.6463     2.1652     1.5278     0.7848     1.5278     0.7971 
   H  26    1.3414     3.3700     3.7574     3.4355     2.8611     3.8988 
   H  27    2.8258     1.7907     2.5480     3.7365     3.6657     3.1510 
   H  28    4.5177     5.0189     5.7400     6.3574     5.9514     6.2391 
   H  29    4.3562     3.0690     3.8654     5.3349     5.2855     4.5738 
   H  30    5.0188     4.5178     5.3075     6.4567     6.2392     5.9514 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    3.7875     0.0000 
   H  27    3.5623     2.4522     0.0000 
   H  28    6.4566     3.2380     3.2400     0.0000 
   H  29    5.0909     3.6739     1.6200     2.8059     0.0000 
   H  30    6.3574     3.9665     2.8059     1.6199     1.6200     0.0000 




ATOMIC CHARGES
  Br   1   -0.0483891242
   N   2   -0.3401278378
   C   3    0.0206753478
   C   4   -0.0345849028
   C   5   -0.0345849028
   C   6   -0.0513846872
   C   7   -0.0513846872
   C   8   -0.0529414623
   C   9    0.0414748366
   C  10    0.0386785632
   C  11   -0.0397671411
   C  12   -0.0459776082
   C  13   -0.0599513163
   C  14   -0.0606003596
   H  15    0.0497268084
   H  16    0.0283022476
   H  17    0.0283022476
   H  18    0.0283022476
   H  19    0.0283022476
   H  20    0.0265857186
   H  21    0.0265857186
   H  22    0.0265857186
   H  23    0.0265857186
   H  24    0.0265299158
   H  25    0.0265299158
   H  26    0.1463764825
   H  27    0.0636283969
   H  28    0.0629137090
   H  29    0.0618159691
   H  30    0.0617922193


BOND ANGLES
   3    2    9   C3  Npl  Car    119.998
   3    2   26   C3  Npl   HC    120.000
   9    2   26  Car  Npl   HC    120.002
   2    3    4  Npl   C3   C3    120.001
   2    3    5  Npl   C3   C3    119.998
   2    3   15  Npl   C3   HC     60.002
   4    3    5   C3   C3   C3    120.001
   4    3   15   C3   C3   HC     59.999
   5    3   15   C3   C3   HC    179.974
   3    4    6   C3   C3   C3    119.999
   3    4   16   C3   C3   HC     80.000
   3    4   17   C3   C3   HC    160.002
   6    4   16   C3   C3   HC    160.002
   6    4   17   C3   C3   HC     80.000
  16    4   17   HC   C3   HC     80.002
   3    5    7   C3   C3   C3    120.001
   3    5   18   C3   C3   HC    159.996
   3    5   19   C3   C3   HC     79.997
   7    5   18   C3   C3   HC     80.004
   7    5   19   C3   C3   HC    160.002
  18    5   19   HC   C3   HC     79.999
   4    6    8   C3   C3   C3    120.001
   4    6   20   C3   C3   HC     80.004
   4    6   21   C3   C3   HC    160.002
   8    6   20   C3   C3   HC    159.996
   8    6   21   C3   C3   HC     79.997
  20    6   21   HC   C3   HC     79.999
   5    7    8   C3   C3   C3    119.999
   5    7   22   C3   C3   HC    159.996
   5    7   23   C3   C3   HC     80.006
   8    7   22   C3   C3   HC     80.006
   8    7   23   C3   C3   HC    159.996
  22    7   23   HC   C3   HC     79.990
   6    8    7   C3   C3   C3    120.001
   6    8   24   C3   C3   HC     79.997
   6    8   25   C3   C3   HC    159.996
   7    8   24   C3   C3   HC    160.002
   7    8   25   C3   C3   HC     80.004
  24    8   25   HC   C3   HC     79.999
   2    9   10  Npl  Car  Car    120.001
   2    9   11  Npl  Car  Car    119.998
  10    9   11  Car  Car  Car    120.001
   1   10    9   Br  Car  Car    119.999
   1   10   12   Br  Car  Car    120.001
   9   10   12  Car  Car  Car    120.001
   9   11   13  Car  Car  Car    119.998
   9   11   27  Car  Car   HC    120.000
  13   11   27  Car  Car   HC    120.002
  10   12   14  Car  Car  Car    120.001
  10   12   28  Car  Car   HC    120.002
  14   12   28  Car  Car   HC    119.998
  11   13   14  Car  Car  Car    119.998
  11   13   29  Car  Car   HC    120.002
  14   13   29  Car  Car   HC    120.000
  12   14   13  Car  Car  Car    120.001
  12   14   30  Car  Car   HC    120.001
  13   14   30  Car  Car   HC    119.998


TORSION ANGLES
   9    2    3    4      0.026
   9    2    3    5    179.974
   9    2    3   15      0.026
  26    2    3    4    179.974
  26    2    3    5      0.026
  26    2    3   15    179.974
   3    2    9   10    179.974
   3    2    9   11      0.026
  26    2    9   10      0.026
  26    2    9   11    179.974
   2    3    4    6    179.974
   2    3    4   16      0.026
   2    3    4   17      0.026
   5    3    4    6      0.026
   5    3    4   16    179.974
   5    3    4   17    179.974
  15    3    4    6    179.974
  15    3    4   16      0.026
  15    3    4   17      0.026
   2    3    5    7    179.974
   2    3    5   18      0.026
   2    3    5   19      0.026
   4    3    5    7      0.026
   4    3    5   18    179.974
   4    3    5   19    179.974
  15    3    5    7    180.000
  15    3    5   18    180.000
  15    3    5   19    180.000
   3    4    6    8      0.026
   3    4    6   20    179.974
   3    4    6   21    179.974
  16    4    6    8    179.974
  16    4    6   20      0.026
  16    4    6   21      0.026
  17    4    6    8    179.974
  17    4    6   20      0.026
  17    4    6   21      0.026
   3    5    7    8      0.026
   3    5    7   22    179.974
   3    5    7   23    179.974
  18    5    7    8    179.974
  18    5    7   22      0.026
  18    5    7   23      0.026
  19    5    7    8    179.974
  19    5    7   22      0.026
  19    5    7   23      0.026
   4    6    8    7      0.026
   4    6    8   24    179.974
   4    6    8   25    179.974
  20    6    8    7    179.974
  20    6    8   24      0.026
  20    6    8   25      0.026
  21    6    8    7    179.974
  21    6    8   24      0.026
  21    6    8   25      0.026
   5    7    8    6      0.026
   5    7    8   24    179.974
   5    7    8   25    179.974
  22    7    8    6    179.974
  22    7    8   24      0.026
  22    7    8   25      0.026
  23    7    8    6    179.974
  23    7    8   24      0.026
  23    7    8   25      0.026
   2    9   10    1      0.026
   2    9   10   12    179.974
  11    9   10    1    179.974
  11    9   10   12      0.026
   2    9   11   13    179.974
   2    9   11   27      0.026
  10    9   11   13      0.026
  10    9   11   27    179.974
   1   10   12   14    179.974
   1   10   12   28      0.026
   9   10   12   14      0.026
   9   10   12   28    179.974
   9   11   13   14      0.026
   9   11   13   29    179.974
  27   11   13   14    179.974
  27   11   13   29      0.026
  10   12   14   13      0.026
  10   12   14   30    179.974
  28   12   14   13    179.974
  28   12   14   30      0.026
  11   13   14   12      0.026
  11   13   14   30    179.974
  29   13   14   12    179.974
  29   13   14   30      0.026