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1,2-dihydroacenaphthylen-1-amine
1,2-dihydroacenaphthylen-1-amine ID: AN-25631
CAS:40745-44-6
Supplier:AN PharmaTech Co Ltd

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SMILES:NC1Cc2c3c1cccc3ccc2	410756
FORMULA: C12H11N
MASS: 169.2224
EXACT MASS: 169.0891494
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.0000     0.0000 
   C   3    1.7576     0.9938     0.0000 
   C   4    2.4881     1.5098     1.5256     0.0000 
   C   5    1.7576     0.9938     1.6544     1.0000     0.0000 
   C   6    2.6057     1.6544     0.9939     1.0416     1.7602     0.0000 
   C   7    3.4179     2.4755     2.4931     1.0000     1.7320     1.7760 
   C   8    2.3408     1.8827     2.6523     1.7321     1.0001     2.6799 
   C   9    3.6324     2.6952     1.9324     1.8001     2.7087     1.0416 
   C  10    3.7512     2.9470     3.2423     1.7320     2.0000     2.6901 
   C  11    4.2606     3.2713     3.0055     1.7761     2.6902     2.0693 
   C  12    3.3122     2.7190     3.3049     2.0000     1.7321     3.0415 
   C  13    4.3491     3.3576     2.7900     2.0694     3.0693     1.8002 
   H  14    0.8940     0.6200     1.6121     1.7542     0.8889     2.1708 
   H  15    1.4825     1.0999     0.6199     2.0950     2.0059     1.6005 
   H  16    2.2489     1.6005     0.6199     1.9491     2.2508     1.0999 
   H  17    2.2761     2.0899     2.9854     2.2901     1.4158     3.1709 
   H  18    3.9073     3.0394     2.1520     2.3593     3.2061     1.4559 
   H  19    0.6200     1.4158     1.8833     2.9203     2.3072     2.8382 
   H  20    0.6201     1.4158     2.3073     2.7688     1.8833     3.0702 
   H  21    4.3704     3.5631     3.8141     2.2901     2.6200     3.1850 
   H  22    4.8163     3.8386     3.6201     2.3301     3.1812     2.6893 
   H  23    3.7519     3.2562     3.9001     2.6200     2.2901     3.6615 
   H  24    4.9411     3.9558     3.3328     2.6893     3.6892     2.3593 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    2.0693     3.5322     0.0000 
   C  10    1.0000     1.7321     3.0693     0.0000 
   C  11    1.0416     3.0416     1.8002     1.7602     0.0000 
   C  12    1.7321     1.0000     3.6767     1.0001     2.6799     0.0000 
   C  13    1.8001     3.6767     1.0417     2.7087     1.0416     3.5322 
   H  14    2.6044     1.4862     3.2065     2.8638     3.5186     2.4319 
   H  15    3.0826     2.9617     2.4714     3.7750     3.6253     3.7263 
   H  16    2.8344     3.2509     1.7481     3.6790     3.1580     3.8474 
   H  17    2.6200     0.6200     4.0793     2.2901     3.6615     1.4158 
   H  18    2.6892     4.0814     0.6199     3.6892     2.3593     4.2806 
   H  19    3.8912     2.9549     3.8155     4.3069     4.6626     3.9172 
   H  20    3.6130     2.1942     4.1106     3.7844     4.5359     3.1941 
   H  21    1.4158     2.2901     3.4191     0.6200     1.8547     1.4158 
   H  22    1.4559     3.3914     2.3594     1.8711     0.6200     2.8622 
   H  23    2.2901     1.4158     4.2811     1.4158     3.1709     0.6200 
   H  24    2.3593     4.2806     1.4558     3.2061     1.4559     4.0814 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    3.7606     0.0000 
   H  15    3.3815     1.6713     0.0000 
   H  16    2.7326     2.2205     0.8171     0.0000 
   H  17    4.2811     1.5540     3.1889     3.6025     0.0000 
   H  18    1.4558     3.6000     2.5928     1.7908     4.6048     0.0000 
   H  19    4.6311     1.4863     1.4203     2.2374     2.8929     3.9997 
   H  20    4.7444     1.0174     2.0928     2.8364     1.9710     4.4344 
   H  21    2.8837     3.4818     4.3641     4.2172     2.8059     4.0333 
   H  22    1.4558     4.0394     4.2396     3.7774     4.0042     2.8787 
   H  23    4.0793     2.9014     4.2957     4.4540     1.6200     4.8890 
   H  24    0.6199     4.3741     3.9039     3.2032     4.8890     1.6657 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    1.0739     0.0000 
   H  21    4.9268     4.3917     0.0000 
   H  22    5.2425     5.0543     1.7531     0.0000 
   H  23    4.3683     3.5514     1.6200     3.2669     0.0000 
   H  24    5.1974     5.3515     3.2970     1.6657     4.6048     0.0000 




ATOMIC CHARGES
   N   1   -0.3232996508
   C   2    0.0349686283
   C   3   -0.0076880882
   C   4   -0.0099802280
   C   5   -0.0224173610
   C   6   -0.0375648980
   C   7   -0.0173124156
   C   8   -0.0564731814
   C   9   -0.0579099696
   C  10   -0.0540035185
   C  11   -0.0540041472
   C  12   -0.0608597117
   C  13   -0.0609086594
   H  14    0.0511220158
   H  15    0.0331667935
   H  16    0.0331667935
   H  17    0.0620973031
   H  18    0.0620478959
   H  19    0.1187792742
   H  20    0.1187792742
   H  21    0.0623620209
   H  22    0.0623620185
   H  23    0.0617852165
   H  24    0.0617845947


BOND ANGLES
   2    1   19   C3   N3   HC    120.002
   2    1   20   C3   N3   HC    119.993
  19    1   20   HC   N3   HC    120.005
   1    2    3   N3   C3   C3    123.655
   1    2    5   N3   C3  Car    123.661
   1    2   14   N3   C3   HC     61.837
   3    2    5   C3   C3  Car    112.684
   3    2   14   C3   C3   HC    174.508
   5    2   14  Car   C3   HC     61.824
   2    3    6   C3   C3  Car    112.678
   2    3   15   C3   C3   HC     82.437
   2    3   16   C3   C3   HC    164.888
   6    3   15  Car   C3   HC    164.886
   6    3   16  Car   C3   HC     82.434
  15    3   16   HC   C3   HC     82.451
   5    4    6  Car  Car  Car    119.118
   5    4    7  Car  Car  Car    120.001
   6    4    7  Car  Car  Car    120.882
   2    5    4   C3  Car  Car     98.447
   2    5    8   C3  Car  Car    141.552
   4    5    8  Car  Car  Car    120.001
   3    6    4   C3  Car  Car     97.074
   3    6    9   C3  Car  Car    143.363
   4    6    9  Car  Car  Car    119.563
   4    7   10  Car  Car  Car    120.001
   4    7   11  Car  Car  Car    120.886
  10    7   11  Car  Car  Car    119.113
   5    8   12  Car  Car  Car    119.998
   5    8   17  Car  Car   HC    120.000
  12    8   17  Car  Car   HC    120.002
   6    9   13  Car  Car  Car    119.555
   6    9   18  Car  Car   HC    120.228
  13    9   18  Car  Car   HC    120.217
   7   10   12  Car  Car  Car    120.001
   7   10   21  Car  Car   HC    120.001
  12   10   21  Car  Car   HC    119.998
   7   11   13  Car  Car  Car    119.558
   7   11   22  Car  Car   HC    120.230
  13   11   22  Car  Car   HC    120.211
   8   12   10  Car  Car  Car    119.998
   8   12   23  Car  Car   HC    120.002
  10   12   23  Car  Car   HC    120.000
   9   13   11  Car  Car  Car    119.555
   9   13   24  Car  Car   HC    120.217
  11   13   24  Car  Car   HC    120.228


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


CHIRAL ATOMS
  22   11   13   24      0.026