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2-[1-(4-ethoxybenzyl)-2-piperazinyl]ethanol dihydrochloride

2-[1-(4-ethoxybenzyl)-2-piperazinyl]ethanol dihydrochloride ID: BBC/492
Supplier:Aronis

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SMILES:C1CN(C(CN1)CCO)Cc1ccc(cc1)OCC.Cl.Cl	
FORMULA: C15H26Cl2N2O2
MASS: 337.2851
EXACT MASS: 336.1371334
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8291     0.0000 
   N   3    1.4334     0.8265     0.0000 
   C   4    1.6550     1.4324     0.8265     0.0000 
   C   5    1.4324     1.6550     1.4334     0.8291     0.0000 
   N   6    0.8265     1.4334     1.6541     1.4334     0.8265     0.0000 
   C   7    2.1872     1.4298     0.8250     1.4298     2.1872     2.4791 
   C   8    2.4878     2.1914     1.4342     0.8328     1.4424     2.1964 
   O   9    3.7937     3.3082     2.4817     2.1922     2.8729     3.6107 
   C  10    2.9903     2.4864     1.6599     1.4410     2.1992     2.8743 
   C  11    2.4750     1.6459     1.4284     2.1847     2.8617     2.9760 
   C  12    2.1741     1.4181     1.6470     2.4735     2.9722     2.8514 
   C  13    2.8491     2.1739     2.4743     3.3008     3.7798     3.5901 
   C  14    3.5921     2.8525     2.9764     3.7850     4.3695     4.2858 
   C  15    3.7787     2.9693     2.8572     3.5982     4.2905     4.3658 
   C  16    3.2984     2.4693     2.1808     2.8590     3.5994     3.7810 
   O  17    4.2823     3.5910     3.7827     4.5977     5.1557     5.0166 
   C  18    4.3602     3.7763     4.1277     4.9541     5.4124     5.1493 
   C  19    5.1466     4.5891     4.9526     5.7791     6.2309     5.9460 
  Cl  20    3.1764     3.3762     2.9253     2.1011     1.7622     2.4383 
  Cl  21    3.1207     3.0302     2.3647     1.5988     1.7642     2.5887 

              C   7      C   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.6499     0.0000 
   O   9    2.1849     1.4305     0.0000 
   C  10    1.4332     0.8281     0.8218     0.0000 
   C  11    0.8281     2.4780     2.8632     2.1896     0.0000 
   C  12    1.4338     2.9777     3.6035     2.8669     0.8291     0.0000 
   C  13    2.1891     3.7859     4.2963     3.6068     1.4332     0.8272 
   C  14    2.4823     4.1322     4.3761     3.7918     1.6542     1.4344 
   C  15    2.1849     3.7828     3.7846     3.3044     1.4288     1.6561 
   C  16    1.4292     2.9754     2.9783     2.4786     0.8234     1.4336 
   O  17    3.3073     4.9572     5.1625     4.6043     2.4792     2.1884 
   C  18    3.7889     5.4178     5.7858     5.1641     2.9798     2.4806 
   C  19    4.6015     6.2364     6.5588     5.9607     3.7856     3.3056 
  Cl  20    3.4504     1.9109     2.8839     2.6519     4.2542     4.5697 
  Cl  21    2.6615     1.0116     1.7520     1.5940     3.4896     3.9666 

              C  13      C  14      C  15      C  16      O  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.8289     0.0000 
   C  15    1.4371     0.8323     0.0000 
   C  16    1.6565     1.4357     0.8259     0.0000 
   O  17    1.4331     0.8250     1.4360     2.1894     0.0000 
   C  18    1.6534     1.4290     2.1902     2.8648     0.8251     0.0000 
   C  19    2.4783     2.1828     2.8650     3.6029     1.4289     0.8249 
  Cl  20    5.3962     5.8797     5.6326     4.8474     6.6959     7.0488 
  Cl  21    4.7826     5.1438     4.7802     3.9652     5.9688     6.4217 

              C  19     Cl  20     Cl  21
              ---------------------------------
   C  19    0.0000 
  Cl  20    7.8735     0.0000 
  Cl  21    7.2420     1.1319     0.0000 



ATOMIC CHARGES
   C   1    0.1060395359
   C   2    0.0913723917
   N   3   -0.2675295548
   C   4    0.0778315690
   C   5    0.1046973963
   N   6   -0.2151628891
   C   7    0.0991856325
   C   8    0.0529559423
   O   9   -0.2203754811
   C  10    0.1835406377
   C  11   -0.0059422723
   C  12    0.0001947837
   C  13    0.0366191119
   C  14    0.1385312087
   C  15    0.0366191119
   C  16    0.0001947837
   O  17   -0.4754618537
   C  18    0.2055253782
   C  19    0.0511645675
  Cl  20    0.0000000000
  Cl  21    0.0000000000


BOND ANGLES
   2    1    6   C3   C3   N3    119.940
   1    2    3   C3   C3   N3    119.940
   2    3    4   C3   N3   C3    120.120
   2    3    7   C3   N3   C3    119.940
   4    3    7   C3   N3   C3    119.940
   3    4    5   N3   C3   C3    119.940
   3    4    8   N3   C3   C3    119.621
   5    4    8   C3   C3   C3    120.439
   4    5    6   C3   C3   N3    119.940
   1    6    5   C3   N3   C3    120.120
   3    7   11   N3   C3  Car    119.549
   4    8   10   C3   C3   C3    120.363
   8   10    9   C3   C3   O3    120.220
   7   11   12   C3  Car  Car    119.800
   7   11   16   C3  Car  Car    119.855
  12   11   16  Car  Car  Car    120.345
  11   12   13  Car  Car  Car    119.822
  12   13   14  Car  Car  Car    120.011
  13   14   15  Car  Car  Car    119.784
  13   14   17  Car  Car   O3    120.106
  15   14   17  Car  Car   O3    120.109
  14   15   16  Car  Car  Car    119.966
  11   16   15  Car  Car  Car    120.072
  14   17   18  Car   O3   C3    120.002
  17   18   19   O3   C3   C3    119.999


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


CHIRAL ATOMS
   4    8   10    9    179.974