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Cyclopropylmethyl-[4-(2,4-dichloro-phenoxy)-cyclohexyl]-amine 1HCl salt
Cyclopropylmethyl-[4-(2,4-dichloro-phenoxy)-cyclohexyl]-amine 1HCl salt ID: B204096
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(c(cc(cc1)Cl)Cl)OC1CCC(NCC2CC2)CC1	
FORMULA: C16H21Cl2NO
MASS: 314.2500
EXACT MASS: 313.1000197
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.5975     0.0000 
   C   3    1.0375     0.6010     0.0000 
   C   4    3.1125     3.6419     4.1500     0.0000 
   O   5    0.6010     1.0375     1.5869     2.6095     0.0000 
   C   6    2.8596     3.3362     3.8845     0.6010     2.3019     0.0000 
   C   7    3.4514     3.9352     4.4799     0.6010     2.8998     0.6000 
   N   8    2.7435     3.3320     3.7391     1.0362     2.3935     1.4337 
   C   9    0.6000     1.0378     1.1985     3.1690     1.0398     3.0260 
   C  10    1.1985     1.0398     0.6000     4.1926     1.7995     4.0087 
   C  11    3.1698     3.7391     4.1931     0.5958     2.7435     1.1562 
  Cl  12    1.0341     0.5958     1.0362     3.7391     1.1964     3.3507 
   C  13    1.0375     1.5829     2.0750     2.0750     0.5975     1.8486 
   C  14    2.1600     2.7435     3.1698     1.1964     1.7960     1.3382 
   C  15    1.0378     1.2000     1.0398     3.7381     1.5863     3.6181 
  Cl  16    1.7960     1.5863     1.0378     4.7519     2.3970     4.5907 
   C  17    1.1985     1.7960     2.1600     2.1588     1.0378     2.0970 
   C  18    1.5869     2.0750     2.6131     1.5837     1.0375     1.2728 
   C  19    1.7995     2.3970     2.7474     1.7939     1.5863     1.8920 
   C  20    2.0750     2.6090     3.1125     1.0375     1.5829     0.9004 

              C   7      N   8      C   9      C  10      C  11     Cl  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    1.6372     0.0000 
   C   9    3.5905     2.6090     0.0000 
   C  10    4.5880     3.6416     1.0375     0.0000 
   C  11    1.1562     0.6010     3.1125     4.1500     0.0000 
  Cl  12    3.9475     3.5899     1.5825     1.5839     3.9254     0.0000 
   C  13    2.4305     1.7960     1.1985     2.1600     2.1600     1.7939 
   C  14    1.7423     0.5975     2.0750     3.1125     1.0375     2.9924 
   C  15    4.1768     3.1084     0.5975     0.6010     3.6416     1.7958 
  Cl  16    5.1648     4.1459     1.5829     0.5975     4.6763     2.0740 
   C  17    2.6244     1.5829     1.0375     2.0750     2.0750     2.1571 
   C  18    1.8668     1.5836     1.7995     2.7474     1.7960     2.1588 
   C  19    2.3334     1.0334     1.5869     2.6131     1.5829     2.7442 
   C  20    1.4338     1.0378     2.1600     3.1698     1.1985     2.7421 

              C  13      C  14      C  15     Cl  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.1985     0.0000 
   C  15    1.7960     2.6090     0.0000 
  Cl  16    2.7435     3.6416     1.0375     0.0000 
   C  17    0.6000     1.0375     1.5829     2.6090     0.0000 
   C  18    0.6010     1.0378     2.3970     3.3358     1.0398     0.0000 
   C  19    1.0398     0.5975     2.0750     3.1125     0.6010     1.2000 
   C  20    1.0375     0.6000     2.7435     3.7391     1.1985     0.5975 

              C  19      C  20
              ----------------------
   C  19    0.0000 
   C  20    1.0378     0.0000 



ATOMIC CHARGES
   C   1    0.1488560116
   C   2    0.0923520149
   C   3    0.0258469238
   C   4    0.0174207573
   O   5   -0.4783203844
   C   6    0.0014773651
   C   7    0.0014773651
   N   8   -0.2194617873
   C   9    0.0386369449
   C  10    0.0587120723
   C  11    0.0885974927
  Cl  12   -0.0790541690
   C  13    0.1660298218
   C  14    0.0730170264
   C  15    0.0145612383
  Cl  16   -0.0822144118
   C  17    0.0449514134
   C  18    0.0449514134
   C  19    0.0210814456
   C  20    0.0210814456


BOND ANGLES
   2    1    5  Car  Car   O3    119.917
   2    1    9  Car  Car  Car    120.140
   5    1    9   O3  Car  Car    119.944
   1    2    3  Car  Car  Car    119.917
   1    2   12  Car  Car   Cl    120.140
   3    2   12  Car  Car   Cl    119.944
   2    3   10  Car  Car  Car    119.944
   6    4   11   C3   C3   C3    150.056
   7    4   11   C3   C3   C3    150.056
   6    4    7   C3   C3   C3     59.887
   1    5   13  Car   O3   C3    119.917
   4    6    7   C3   C3   C3     60.056
   4    7    6   C3   C3   C3     60.056
  11    8   14   C3   N3   C3    119.917
   1    9   15  Car  Car  Car    120.140
   3   10   16  Car  Car   Cl    120.140
   3   10   15  Car  Car  Car    119.944
  15   10   16  Car  Car   Cl    119.917
   4   11    8   C3   C3   N3    119.944
   5   13   17   O3   C3   C3    120.140
   5   13   18   O3   C3   C3    119.917
  17   13   18   C3   C3   C3    119.944
   8   14   20   N3   C3   C3    120.140
   8   14   19   N3   C3   C3    119.720
  19   14   20   C3   C3   C3    120.140
   9   15   10  Car  Car  Car    119.917
  13   17   19   C3   C3   C3    119.944
  13   18   20   C3   C3   C3    119.917
  14   19   17   C3   C3   C3    119.917
  14   20   18   C3   C3   C3    120.140


TORSION ANGLES
   3    2    1    5    179.974
   3    2    1    9      0.026
  12    2    1    5      0.026
  12    2    1    9    179.974
  10    3    2    1      0.026
  10    3    2   12    179.974
   6    4   11    8      0.026
   7    4   11    8    179.974
  13    5    1    2    179.974
  13    5    1    9      0.026
   7    6    4   11    179.974
   7    6    4    7      0.026
   6    7    4   11    179.974
   6    7    4    6      0.026
  11    8   14   20      0.026
  11    8   14   19    179.974
  15    9    1    2      0.026
  15    9    1    5    179.974
  16   10    3    2    179.974
  15   10    3    2      0.026
   4   11    8   14      0.026
  17   13    5    1      0.026
  18   13    5    1    179.974
   8   14   20   18    179.974
  19   14   20   18      0.026
  10   15    9    1      0.026
  19   17   13    5    179.974
  19   17   13   18      0.026
  20   18   13    5    179.974
  20   18   13   17      0.026
  14   19   17   13      0.026
  14   20   18   13      0.026
   3   10   15    9      0.026
  16   10   15    9    179.974
  17   19   14    8    179.974
  17   19   14   20      0.026
   4    7    6    4      0.026


CHIRAL ATOMS
   4    7    6    4      0.026
   4    7    6    4      0.026