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methyl 5-(4-amino-2,5-dimethylphenoxy)-2,2-dimethylpentanoate
methyl 5-(4-amino-2,5-dimethylphenoxy)-2,2-dimethylpentanoate
ID: BP-11887
Supplier:BroadPharm

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SMILES:C(=O)(C(CCCOc1cc(c(cc1C)N)C)(C)C)OC	
FORMULA: C16H25NO3
MASS: 279.3746
EXACT MASS: 279.1834437
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    4.1973     0.0000 
   C   3    3.1167     1.1985     0.0000 
   C   4    4.1542     0.6000     1.0375     0.0000 
   C   5    3.1739     1.0375     0.6000     1.1985     0.0000 
   C   6    3.7472     0.5975     1.0398     1.0378     0.6010     0.0000 
   C   7    3.6499     1.0378     0.6010     0.5975     1.0398     1.2000 
   C   8    0.6010     3.7432     2.6132     3.6458     2.7475     3.3397 
   O   9    0.6000     4.1542     3.1739     4.1973     3.1167     3.6499 
   N  10    4.7608     0.6010     1.7995     1.0398     1.5869     1.0375 
   O  11    0.6010     4.7608     3.6499     4.6846     3.7472     4.3280 
   O  12    2.6131     1.7996     0.6011     1.5870     1.0399     1.5891 
   C  13    1.0375     3.1739     2.0792     3.1167     2.1640     2.7514 
   C  14    3.7472     1.5865     1.0398     1.0378     1.5878     1.8000 
   C  15    3.9346     1.0378     1.5878     1.5865     1.0398     0.6000 
   C  16    0.7313     4.2692     3.1067     4.1226     3.2987     3.8967 
   C  17    1.1885     3.4750     2.2927     3.2933     2.5468     3.1477 
   C  18    2.0792     2.1600     1.0375     2.0750     1.1985     1.7995 
   C  19    1.0417     5.2304     4.1584     5.1959     4.2015     4.7650 
   C  20    1.5869     2.7475     1.5870     2.6132     1.7996     2.4006 

              C   7      C   8      O   9      N  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.1167     0.0000 
   O   9    3.7472     1.0398     0.0000 
   N  10    1.5863     4.3240     4.6846     0.0000 
   O  11    4.1583     1.0416     1.0398     5.3326     0.0000 
   O  12    1.0417     2.0750     2.7474     2.4006     3.1166     0.0000 
   C  13    2.6173     0.5975     1.1985     3.7472     1.5869     1.5869 
   C  14    0.6000     3.1739     3.9346     2.0776     4.2014     1.2021 
   C  15    1.8000     3.5991     3.7472     1.1985     4.5312     2.0797 
   C  16    3.5671     0.6010     1.3285     4.8590     0.7489     2.5359 
   C  17    2.7291     0.5981     1.6256     4.0716     1.5230     1.7078 
   C  18    1.5869     1.5870     2.1640     2.7474     2.6173     0.5974 
   C  19    4.6888     1.5910     1.2021     5.7871     0.6011     3.6499 
   C  20    2.0792     1.0375     1.7995     3.3397     2.0791     1.0375 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.7514     0.0000 
   C  15    3.0017     2.4000     0.0000 
   C  16    1.1885     3.5460     4.1826     0.0000 
   C  17    0.7313     2.7015     3.4954     0.8459     0.0000 
   C  18    1.0417     1.7995     2.1629     2.1118     1.3489     0.0000 
   C  19    2.0792     4.7650     4.9137     1.3489     2.1118     3.1209 
   C  20    0.6010     2.1640     2.7501     1.5230     0.7489     0.6011 

              C  19      C  20
              ----------------------
   C  19    0.0000 
   C  20    2.6173     0.0000 



ATOMIC CHARGES
   C   1    0.3160165393
   C   2    0.0849940236
   C   3    0.1342860904
   C   4    0.0164701933
   C   5    0.0336481614
   C   6   -0.0021112954
   C   7    0.0134296230
   C   8    0.0897382647
   O   9   -0.2501330124
   N  10   -0.1283950280
   O  11   -0.4444048587
   O  12   -0.4757915605
   C  13    0.0143828067
   C  14    0.0342502758
   C  15    0.0325435233
   C  16    0.0110986375
   C  17    0.0110986375
   C  18    0.2053986714
   C  19    0.2556001019
   C  20    0.0478802052


BOND ANGLES
   8    1    9   C3   C2   O2    119.944
   8    1   11   C3   C2   O3    120.113
   9    1   11   O2   C2   O3    119.944
   4    2   10  Car  Car  Npl    119.944
   4    2    6  Car  Car  Car    120.140
   6    2   10  Car  Car  Npl    119.917
   5    3   12  Car  Car   O3    119.939
   7    3   12  Car  Car   O3    120.118
   5    3    7  Car  Car  Car    119.944
   2    4    7  Car  Car  Car    120.140
   3    5    6  Car  Car  Car    119.944
   5    6   15  Car  Car   C3    119.944
   2    6    5  Car  Car  Car    119.917
   2    6   15  Car  Car   C3    120.140
   3    7    4  Car  Car  Car    119.917
   4    7   14  Car  Car   C3    120.140
   3    7   14  Car  Car   C3    119.944
   1    8   13   C2   C3   C3    119.917
   1    8   16   C2   C3   C3     74.944
   1    8   17   C2   C3   C3    164.666
  13    8   16   C3   C3   C3    165.140
  13    8   17   C3   C3   C3     75.417
  16    8   17   C3   C3   C3     89.722
   1   11   19   C2   O3   C3    120.118
   3   12   18  Car   O3   C3    119.917
   8   13   20   C3   C3   C3    119.917
  12   18   20   O3   C3   C3    119.917
  13   20   18   C3   C3   C3    120.118


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