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tert-butyl 4-(4-aminophenethyl)piperazine-1-carboxylate
tert-butyl 4-(4-aminophenethyl)piperazine-1-carboxylate
ID: BP-11955
CAS:329004-08-2
Supplier:BroadPharm

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SMILES:c1(ccc(N)cc1)CCN1CCN(C(=O)OC(C)(C)C)CC1	
FORMULA: C17H27N3O2
MASS: 305.4152
EXACT MASS: 305.2103271
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.2021     0.0000 
   N   3    1.7995     0.5974     0.0000 
   C   4    1.0417     0.6000     1.0377     0.0000 
   C   5    1.0398     0.6011     1.0375     1.0399     0.0000 
   C   6    0.6000     1.0417     1.5869     1.2021     0.6010     0.0000 
   C   7    0.6010     1.0399     1.5863     0.6011     1.2000     1.0398 
   C   8    0.6000     1.7479     2.3384     1.6417     1.4374     0.8485 
   C   9    1.1057     2.3032     2.8995     2.1058     2.0328     1.4466 
   C  10    3.6807     4.7469     5.2976     4.7220     4.2747     3.7125 
   N  11    3.1005     4.1930     4.7550     4.1421     3.7444     3.1683 
   O  12    3.8930     4.8756     5.3961     4.9221     4.3597     3.8341 
   N  13    1.9752     3.1348     3.7207     3.0053     2.7673     2.1672 
   O  14    4.1125     5.2235     5.7885     5.1517     4.7793     4.2021 
   C  15    3.0131     4.1739     4.7579     4.0375     3.7906     3.1936 
   C  16    2.7048     3.7279     4.2704     3.7393     3.2434     2.6890 
   C  17    4.4913     5.4594     5.9711     5.5181     4.9337     4.4189 
   C  18    2.1070     3.1608     3.7174     3.1450     2.7043     2.1306 
   C  19    2.4943     3.6800     4.2724     3.4982     3.3444     2.7434 
   C  20    4.8551     5.8822     6.4144     5.8937     5.3804     4.8411 
   C  21    4.7802     5.6669     6.1464     5.7835     5.1132     4.6384 
   C  22    5.0893     6.0461     6.5506     6.1144     5.5133     5.0070 

              C   7      C   8      C   9      C  10      N  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.1603     0.0000 
   C   9    1.5467     0.5981     0.0000 
   C  10    4.2194     3.0810     2.7106     0.0000 
   N  11    3.6291     2.5006     2.1120     0.6004     0.0000 
   O  12    4.4628     3.3039     3.0215     0.5953     1.0370     0.0000 
   N  13    2.4633     1.3898     0.9230     1.7991     1.1987     2.1595 
   O  14    4.6208     3.5147     3.0810     0.5981     1.0350     1.0350 
   C  15    3.4826     2.4298     1.9362     1.0401     0.5994     1.5844 
   C  16    3.2696     2.1120     1.8395     1.0350     0.5981     1.1946 
   C  17    5.0627     3.9034     3.6191     1.0370     1.5867     0.6004 
   C  18    2.6671     1.5114     1.2520     1.5874     1.0401     1.7980 
   C  19    2.9284     1.9343     1.3939     1.5868     1.0371     2.0742 
   C  20    5.4055     4.2575     3.9075     1.1986     1.7991     1.0390 
   C  21    5.3680     4.2107     3.9937     1.5809     2.0742     1.0371 
   C  22    5.6618     4.5023     4.2161     1.5844     2.1615     1.1998 

              N  13      O  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   O  14    2.1587     0.0000 
   C  15    1.0400     1.1958     0.0000 
   C  16    1.0401     1.5802     1.0390     0.0000 
   C  17    2.7468     1.1997     2.0771     1.7950     0.0000 
   C  18    0.5993     2.0750     1.2021     0.6034     2.3984     0.0000 
   C  19    0.6010     1.7950     0.5993     1.1998     2.6126     1.0401 
   C  20    2.9977     1.0400     2.1615     2.1587     0.6010     2.7487 
   C  21    3.1688     1.7950     2.6101     2.1558     0.5953     2.7450 
   C  22    3.3371     1.5868     2.6127     2.3944     0.5994     2.9978 

              C  19      C  20      C  21      C  22
              --------------------------------------------
   C  19    0.0000 
   C  20    2.7468     0.0000 
   C  21    3.1113     1.0360     0.0000 
   C  22    3.1711     0.5994     0.5981     0.0000 



ATOMIC CHARGES
   C   1   -0.0207045232
   C   2    0.0890725848
   N   3   -0.1280575271
   C   4    0.0177338846
   C   5    0.0177338846
   C   6   -0.0028378282
   C   7   -0.0028378282
   C   8    0.0436658142
   C   9    0.0768954270
   C  10    0.4047248992
   N  11   -0.2431679992
   O  12   -0.4417873387
   N  13   -0.2694679283
   O  14   -0.2261958721
   C  15    0.1140632332
   C  16    0.1140632332
   C  17    0.1378299113
   C  18    0.0940247084
   C  19    0.0940247084
   C  20    0.0437415187
   C  21    0.0437415187
   C  22    0.0437415187


BOND ANGLES
   6    1    7  Car  Car  Car    119.944
   6    1    8  Car  Car   C3     90.000
   7    1    8  Car  Car   C3    150.056
   4    2    5  Car  Car  Car    119.939
   3    2    5  Npl  Car  Car    119.917
   3    2    4  Npl  Car  Car    120.145
   2    4    7  Car  Car  Car    119.939
   2    5    6  Car  Car  Car    120.118
   1    6    5  Car  Car  Car    119.944
   1    7    4  Car  Car  Car    120.118
   1    8    9  Car   C3   C3    134.715
   8    9   13   C3   C3   N3    130.833
  11   10   12  Nam   C2   O3    120.289
  11   10   14  Nam   C2   O2    119.429
  12   10   14   O3   C2   O2    120.282
  10   11   15   C2  Nam   C3    120.194
  10   11   16   C2  Nam   C3    119.429
  15   11   16   C3  Nam   C3    120.376
  10   12   17   C2   O3   C3    120.289
  18   13   19   C3   N3   C3    120.101
   9   13   19   C3   N3   C3    131.117
   9   13   18   C3   N3   C3    108.781
  11   15   19  Nam   C3   C3    119.818
  11   16   18  Nam   C3   C3    119.910
  12   17   20   O3   C3   C3    119.714
  12   17   21   O3   C3   C3    120.298
  12   17   22   O3   C3   C3    179.622
  20   17   21   C3   C3   C3    119.988
  20   17   22   C3   C3   C3     59.908
  21   17   22   C3   C3   C3     60.080
  13   18   16   N3   C3   C3    119.704
  13   19   15   N3   C3   C3    120.090


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