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(3,4-diaminophenyl)(4-(2-hydroxyethyl)piperazin-1-yl)methanone
(3,4-diaminophenyl)(4-(2-hydroxyethyl)piperazin-1-yl)methanone
ID: BP-11779
Supplier:BroadPharm

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SMILES:C(=O)(N1CCN(CC1)CCO)c1cc(c(cc1)N)N	
FORMULA: C13H20N4O2
MASS: 264.3235
EXACT MASS: 264.1586259
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      N   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.6010     0.0000 
   C   3    0.5993     1.1096     0.0000 
   C   4    1.1055     1.6770     0.5974     0.0000 
   N   5    1.7995     1.1985     2.2639     2.8527     0.0000 
   C   6    1.6240     2.1425     1.0375     0.6011     3.2614     0.0000 
   C   7    1.7839     2.1852     1.1985     1.0399     3.1784     0.6000 
   O   8    0.5970     0.9951     0.9948     1.2567     2.1007     1.8526 
   C   9    1.0398     0.6000     1.3290     1.9254     1.0375     2.2639 
   C  10    1.0417     0.6011     1.6282     2.1425     1.0377     2.6629 
   C  11    0.9509     1.1900     0.6000     1.0377     2.1425     1.1985 
   C  12    1.5205     1.7838     1.0377     1.2000     2.6586     1.0399 
   C  13    1.5891     1.0399     1.9290     2.5259     0.5974     2.8567 
   C  14    1.5869     1.0375     2.1425     2.6913     0.6000     3.1784 
   N  15    2.1380     2.6906     1.5820     1.0375     3.8358     0.5953 
   N  16    2.3795     2.7592     1.7959     1.5863     3.6948     1.0377 
   C  17    2.4006     1.7996     2.8567     3.4485     0.6011     3.8410 
   O  18    3.4523     2.8567     3.9428     4.5278     1.6811     4.9417 
   C  19    2.8566     2.2639     3.3581     3.9387     1.1096     4.3670 

              C   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    2.1650     0.0000 
   C   9    2.1425     1.5557     0.0000 
   C  10    2.7633     1.1298     1.0399     0.0000 
   C  11    1.0375     1.4982     1.1096     1.7877     0.0000 
   C  12    0.6011     2.0222     1.6239     2.3833     0.5974     0.0000 
   C  13    2.6955     2.0339     0.6011     1.2000     1.6811     2.1425 
   C  14    3.2073     1.7271     1.1985     0.5974     2.1852     2.7592 
   N  15    1.0341     2.2578     2.8512     3.1782     1.7938     1.5831 
   N  16    0.5974     2.7575     2.6586     3.3454     1.5828     1.0375 
   C  17    3.7227     2.6852     1.5870     1.5863     2.6955     3.1784 
   O  18    4.8323     3.6557     2.6955     2.5259     3.8047     4.2849 
   C  19    4.2849     3.0550     2.1425     1.9254     3.2506     3.7541 

              C  13      C  14      N  15      N  16      C  17      O  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0377     0.0000 
   N  15    3.4469     3.7179     0.0000 
   N  16    3.1784     3.7678     1.1958     0.0000 
   C  17    1.0375     1.0399     4.4210     4.2150     0.0000 
   O  18    2.1425     1.9290     5.5168     5.3205     1.1096     0.0000 
   C  19    1.6239     1.3290     4.9366     4.7916     0.5993     0.6011 

              C  19
              -----------
   C  19    0.0000 



ATOMIC CHARGES
   C   1    0.2491379580
   N   2   -0.2732253463
   C   3    0.0550085818
   C   4    0.0239455500
   N   5   -0.2675488261
   C   6    0.1058862394
   C   7    0.1057450554
   O   8   -0.2699037155
   C   9    0.1110489091
   C  10    0.1110489091
   C  11    0.0059852320
   C  12    0.0195786042
   C  13    0.0939726383
   C  14    0.0939726383
   N  15   -0.1266424723
   N  16   -0.1266443670
   C  17    0.1081567498
   O  18   -0.2188653497
   C  19    0.1993430115


BOND ANGLES
   2    1    3  Nam   C2  Car    135.158
   2    1    8  Nam   C2   O2    112.320
   3    1    8  Car   C2   O2    112.523
   1    2    9   C2  Nam   C3    119.944
   1    2   10   C2  Nam   C3    120.118
   9    2   10   C3  Nam   C3    119.939
   1    3    4   C2  Car  Car    134.957
   1    3   11   C2  Car  Car    104.899
   4    3   11  Car  Car  Car    120.145
   3    4    6  Car  Car  Car    119.917
  14    5   17   C3   N3   C3    119.939
  13    5   14   C3   N3   C3    120.145
  13    5   17   C3   N3   C3    119.917
   4    6    7  Car  Car  Car    119.939
   4    6   15  Car  Car  Npl    120.266
   7    6   15  Car  Car  Npl    119.795
   6    7   16  Car  Car  Npl    120.145
   6    7   12  Car  Car  Car    119.939
  12    7   16  Car  Car  Npl    119.917
   2    9   13  Nam   C3   C3    119.939
   2   10   14  Nam   C3   C3    119.917
   3   11   12  Car  Car  Car    120.145
   7   12   11  Car  Car  Car    119.917
   5   13    9   N3   C3   C3    119.917
   5   14   10   N3   C3   C3    120.145
   5   17   19   N3   C3   C3    135.151
  17   19   18   C3   C3   O3    135.151


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