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(4-aminophenyl)(4-methylpiperazin-1-yl)methanone
(4-aminophenyl)(4-methylpiperazin-1-yl)methanone
ID: BP-11850
CAS:55121-99-8
Supplier:BroadPharm

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SMILES:C(=O)(N1CCN(CC1)C)c1ccc(N)cc1	
FORMULA: C12H17N3O
MASS: 219.2829
EXACT MASS: 219.1371622
INTERATOMIC DISTANCES

              C   1      N   2      N   3      C   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.6010     0.0000 
   N   3    1.7995     1.1985     0.0000 
   C   4    0.6010     0.9540     2.0394     0.0000 
   O   5    0.5964     1.0724     2.2120     1.0753     0.0000 
   C   6    1.0398     0.6000     1.0375     1.0584     1.6063     0.0000 
   C   7    1.0417     0.6011     1.0377     1.5270     1.2638     1.0399 
   C   8    1.1096     1.1917     1.9872     0.6000     1.6542     0.9540 
   C   9    0.9500     1.4729     2.6174     0.5975     1.1246     1.6552 
   C  10    1.5869     1.0375     0.6000     1.9872     1.8609     1.1985 
   C  11    1.5891     1.0399     0.5974     1.6589     2.1112     0.6011 
   C  12    1.7859     2.1117     3.0234     1.1985     2.1305     1.9872 
   N  13    2.3802     2.6688     3.4894     1.7859     2.7301     2.4703 
   C  14    1.5230     1.9872     3.0579     1.0375     1.7201     2.0394 
   C  15    1.6256     1.7859     2.5359     1.0378     2.1035     1.5230 
   C  16    2.3852     1.7859     0.6010     2.5710     2.8125     1.5230 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7894     0.0000 
   C   9    1.9873     1.0378     0.0000 
   C  10    0.5974     2.1117     2.5061     0.0000 
   C  11    1.2000     1.4771     2.2560     1.0377     0.0000 
   C  12    2.7059     1.0375     1.0398     3.1066     2.5103     0.0000 
   N  13    3.2684     1.5230     1.6279     3.6326     2.9398     0.6010 
   C  14    2.5400     1.1985     0.6010     3.0234     2.6214     0.6000 
   C  15    2.3853     0.5975     1.2000     2.7020     1.9873     0.6010 
   C  16    1.6255     2.4269     3.1616     1.1096     0.9499     3.4588 

              N  13      C  14      C  15      C  16
              --------------------------------------------
   N  13    0.0000 
   C  14    1.1096     0.0000 
   C  15    0.9540     1.0398     0.0000 
   C  16    3.8728     3.5614     2.9250     0.0000 



ATOMIC CHARGES
   C   1    0.2490952295
   N   2   -0.2732258059
   N   3   -0.2685793833
   C   4    0.0536674703
   O   5   -0.2699042982
   C   6    0.1110485579
   C   7    0.1110485579
   C   8    0.0058979603
   C   9    0.0058979603
   C  10    0.0939452127
   C  11    0.0939452127
   C  12    0.0890961243
   N  13   -0.1280572562
   C  14    0.0182019684
   C  15    0.0182019684
   C  16    0.0897205212


BOND ANGLES
   2    1    4  Nam   C2  Car    105.056
   2    1    5  Nam   C2   O2    127.167
   4    1    5  Car   C2   O2    127.776
   1    2    6   C2  Nam   C3    119.944
   1    2    7   C2  Nam   C3    120.118
   6    2    7   C3  Nam   C3    119.939
  10    3   16   C3   N3   C3    135.000
  10    3   11   C3   N3   C3    120.145
  11    3   16   C3   N3   C3    104.855
   1    4    8   C2  Car  Car    135.000
   1    4    9   C2  Car  Car    104.860
   8    4    9  Car  Car  Car    120.140
   2    6   11  Nam   C3   C3    119.939
   2    7   10  Nam   C3   C3    119.917
   4    8   15  Car  Car  Car    120.140
   4    9   14  Car  Car  Car    119.917
   3   10    7   N3   C3   C3    120.145
   3   11    6   N3   C3   C3    119.917
  13   12   14  Npl  Car  Car    135.000
  14   12   15  Car  Car  Car    119.944
  13   12   15  Npl  Car  Car    105.056
   9   14   12  Car  Car  Car    119.944
   8   15   12  Car  Car  Car    119.917


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