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1-(N-Boc-aminomethyl)-4-(aminomethyl)benzene
1-(N-Boc-aminomethyl)-4-(aminomethyl)benzene ID: API-28603
CAS:108468-00-4
Supplier:APIchem

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SMILES:C(=O)(OC(CCc1ccc(cc1)CN)(C)C)N	ChemMol.com
FORMULA: C13H20N2O2
MASS: 236.3101
EXACT MASS: 236.1524779
INTERATOMIC DISTANCES

              C   1      O   2      O   3      C   4      N   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   O   2    0.7395     0.0000 
   O   3    0.7408     1.2827     0.0000 
   C   4    1.2835     0.7430     1.4821     0.0000 
   N   5    0.7389     1.2795     1.2817     1.9585     0.0000 
   C   6    3.1755     2.7117     3.0601     1.9701     3.8955     0.0000 
   C   7    1.8880     1.4740     1.8291     0.7426     2.6108     1.2876 
   C   8    4.5255     4.1453     4.2675     3.4038     5.2618     1.4807 
   C   9    2.5495     2.0142     2.5612     1.2875     3.2441     0.7468 
   N  10    5.7972     5.3813     5.5548     4.6385     6.5306     2.6729 
   C  11    3.2742     2.9609     2.9887     2.2368     4.0130     0.7458 
   C  12    3.8260     3.2936     3.7705     2.5708     4.5267     0.7396 
   C  13    3.9870     3.6953     3.6528     2.9722     4.7257     1.2822 
   C  14    4.4545     3.9710     4.3178     3.2348     5.1727     1.2792 
   C  15    5.2317     4.8763     4.9331     4.1366     5.9701     2.2233 
   C  16    0.6014     0.5675     0.7911     0.7391     1.3338     2.5750 
   C  17    1.6459     0.9100     2.0794     0.7458     2.1487     2.2296 

              C   7      C   8      C   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6764     0.0000 
   C   9    0.7370     2.2275     0.0000 
   N  10    3.9281     1.2875     3.4024     0.0000 
   C  11    1.4942     1.2792     1.2935     2.5667     0.0000 
   C  12    1.9588     1.2915     1.2833     2.2311     1.2894     0.0000 
   C  13    2.2296     0.7391     1.9646     1.9637     0.7354     1.4875 
   C  14    2.5667     0.7458     1.9612     1.4879     1.4807     0.7432 
   C  15    3.4038     0.7426     2.9701     0.7391     1.9596     1.9673 
   C  16    1.2875     3.9281     1.9630     5.1973     2.6843     3.2329 
   C  17    1.2822     3.7104     1.4829     4.8657     2.6843     2.6700 

              C  13      C  14      C  15      C  16      C  17
              -------------------------------------------------------
   C  13    0.0000 
   C  14    1.2843     0.0000 
   C  15    1.2875     1.2864     0.0000 
   C  16    3.4038     3.8542     4.6385     0.0000 
   C  17    3.4019     3.3960     4.4530     1.2885     0.0000 



ATOMIC CHARGES
   C   1    0.4408522858
   O   2   -0.4396889688
   O   3   -0.2227620468
   C   4    0.1381354297
   N   5   -0.0475475822
   C   6   -0.0220866330
   C   7    0.0448378993
   C   8   -0.0032059099
   C   9    0.0299309280
   N  10   -0.1262162530
   C  11   -0.0045426087
   C  12   -0.0045426087
   C  13   -0.0031440567
   C  14   -0.0031440567
   C  15    0.1356192046
   C  16    0.0437524885
   C  17    0.0437524885


BOND ANGLES
   2    1    3   O3   C2   O2    120.109
   2    1    5   O3   C2  Nam    119.864
   3    1    5   O2   C2  Nam    120.027
   1    2    4   C2   O3   C3    119.950
   2    4    7   O3   C3   C3    165.691
   2    4   16   O3   C3   C3     45.026
   2    4   17   O3   C3   C3     75.357
   7    4   16   C3   C3   C3    120.665
   7    4   17   C3   C3   C3    118.951
  16    4   17   C3   C3   C3    120.383
   9    6   11   C3  Car  Car    120.143
   9    6   12   C3  Car  Car    119.392
  11    6   12  Car  Car  Car    120.466
   4    7    9   C3   C3   C3    120.949
  14    8   15  Car  Car   C3    119.589
  13    8   14  Car  Car  Car    119.746
  13    8   15  Car  Car   C3    120.665
   6    9    7  Car   C3   C3    120.395
   6   11   13  Car  Car  Car    119.908
   6   12   14  Car  Car  Car    119.233
   8   13   11  Car  Car  Car    120.346
   8   14   12  Car  Car  Car    120.301
   8   15   10  Car   C3   N3    120.665


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