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4-tert-butylbenzamide
4-tert-butylbenzamide ID: AN-40178
CAS:56108-12-4
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C(N)c1ccc(C(C)(C)C)cc1	92014
FORMULA: C11H15NO
MASS: 177.2429
EXACT MASS: 177.1153641
INTERATOMIC DISTANCES

              O   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    1.7321     0.0000 
   C   3    4.5826     4.5826     0.0000 
   C   4    3.6055     3.6056     1.0000     0.0000 
   C   5    5.5678     5.5678     1.0000     2.0000     0.0000 
   C   6    4.5020     4.8716     1.0000     1.4142     1.4142     0.0000 
   C   7    4.8715     4.5020     1.0000     1.4142     1.4142     2.0000 
   C   8    3.4641     3.0000     1.7321     1.0001     2.6458     2.3942 
   C   9    3.0000     3.4641     1.7320     1.0000     2.6457     1.5060 
   C  10    2.6458     2.0000     2.6458     1.7321     3.6056     3.1197 
   C  11    2.0000     2.6458     2.6457     1.7320     3.6055     2.5036 
   C  12    1.7320     1.7321     3.0000     2.0000     4.0000     3.1623 
   C  13    1.0000     1.0001     4.0000     3.0000     5.0000     4.1231 
   H  14    5.5055     5.6972     1.1766     2.0939     0.6200     1.0698 
   H  15    6.1810     6.1810     1.6200     2.6200     0.6200     1.9038 
   H  16    5.6972     5.5055     1.1766     2.0939     0.6200     1.9038 
   H  17    3.8823     4.3054     1.1766     1.0698     1.9038     0.6200 
   H  18    4.5627     5.1411     1.6200     1.9038     1.9038     0.6200 
   H  19    5.1218     5.4495     1.1766     1.9038     1.0698     0.6200 
   H  20    5.4494     5.1218     1.1766     1.9038     1.0698     2.0939 
   H  21    5.1410     4.5627     1.6200     1.9038     1.9038     2.6200 
   H  22    4.3054     3.8823     1.1766     1.0698     1.9038     2.0939 
   H  23    4.0130     3.3533     1.8397     1.4158     2.6009     2.6815 
   H  24    3.3533     4.0130     1.8396     1.4157     2.6008     1.2564 
   H  25    2.8292     1.7732     3.1408     2.2901     4.0601     3.6974 
   H  26    1.7732     2.8292     3.1407     2.2900     4.0601     2.8387 
   H  27    1.8397     0.6200     5.1927     4.2101     6.1810     5.4495 
   H  28    2.2901     0.6200     4.4187     3.4849     5.3763     4.8302 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.5060     0.0000 
   C   9    2.3942     1.7321     0.0000 
   C  10    2.5036     1.0000     2.0000     0.0000 
   C  11    3.1196     2.0000     1.0000     1.7321     0.0000 
   C  12    3.1623     1.7321     1.7320     1.0001     1.0000     0.0000 
   C  13    4.1231     2.6458     2.6457     1.7321     1.7320     1.0000 
   H  14    1.9038     2.9083     2.5121     3.8024     3.5086     4.0478 
   H  15    1.9038     3.2380     3.2380     4.2101     4.2100     4.6200 
   H  16    1.0698     2.5121     2.9083     3.5086     3.8024     4.0478 
   H  17    2.0939     2.0632     0.8901     2.6489     1.8848     2.5815 
   H  18    2.6200     2.9036     1.6788     3.5257     2.6112     3.4095 
   H  19    2.0939     2.8243     2.1242     3.6355     3.1229     3.7556 
   H  20    0.6200     2.1242     2.8242     3.1229     3.6354     3.7556 
   H  21    0.6200     1.6788     2.9035     2.6112     3.5256     3.4095 
   H  22    0.6200     0.8901     2.0631     1.8848     2.6488     2.5815 
   H  23    1.2564     0.6200     2.2901     1.4158     2.6200     2.2901 
   H  24    2.6814     2.2901     0.6200     2.6200     1.4158     2.2900 
   H  25    2.8388     1.4158     2.6200     0.6200     2.2901     1.4158 
   H  26    3.6973     2.6200     1.4158     2.2901     0.6200     1.4157 
   H  27    5.1218     3.6200     4.0131     2.6200     3.1408     2.2901 
   H  28    4.2093     2.7431     3.5192     1.7732     2.8292     1.8397 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    5.0383     0.0000 
   H  15    5.6200     0.8768     0.0000 
   H  16    5.0383     1.2400     0.8768     0.0000 
   H  17    3.5248     1.6640     2.4531     2.2910     0.0000 
   H  18    4.3156     1.4142     2.2910     2.4531     0.8768     0.0000 
   H  19    4.7270     0.5374     1.4142     1.6640     1.2400     0.8768 
   H  20    4.7270     1.6640     1.4142     0.5374     2.3532     2.6924 
   H  21    4.3156     2.4531     2.2910     1.4142     2.6924     3.2400 
   H  22    3.5248     2.2910     2.4531     1.6640     2.0000     2.6924 
   H  23    3.1408     2.9814     3.1408     2.3258     2.4697     3.2488 
   H  24    3.1407     2.3257     3.1407     2.9813     0.6980     1.2096 
   H  25    1.8397     4.3138     4.6469     3.8896     3.2512     4.1273 
   H  26    1.8396     3.8896     4.6468     4.3137     2.2268     2.8184 
   H  27    1.4158     6.2978     6.7954     6.1249     4.8716     5.6917 
   H  28    1.4158     5.5703     5.9770     5.2487     4.3034     5.1667 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.0000     0.0000 
   H  21    2.6924     0.8768     0.0000 
   H  22    2.3532     1.2400     0.8768     0.0000 
   H  23    3.0084     1.8543     1.2096     0.6981     0.0000 
   H  24    1.8543     3.0083     3.2487     2.4696     2.8059     0.0000 
   H  25    4.1880     3.4536     2.8184     2.2268     1.6200     3.2400 
   H  26    3.4536     4.1879     4.1272     3.2512     3.2400     1.6200 
   H  27    6.0357     5.7416     5.1752     4.5020     3.9665     4.5380 
   H  28    5.3768     4.8269     4.1956     3.5927     3.0000     4.1077 

              H  25      H  26      H  27      H  28
              --------------------------------------------
   H  25    0.0000 
   H  26    2.8059     0.0000 
   H  27    2.3716     3.2380     0.0000 
   H  28    1.3800     3.1269     1.0739     0.0000 



ATOMIC CHARGES
   O   1   -0.2704177011
   N   2   -0.3253438777
   C   3   -0.0126709116
   C   4   -0.0419364476
   C   5   -0.0560435767
   C   6   -0.0560435767
   C   7   -0.0560435767
   C   8   -0.0573519298
   C   9   -0.0573519298
   C  10   -0.0493672968
   C  11   -0.0493672968
   C  12    0.0365043184
   C  13    0.2415317779
   H  14    0.0238039167
   H  15    0.0238039167
   H  16    0.0238039167
   H  17    0.0238039167
   H  18    0.0238039167
   H  19    0.0238039167
   H  20    0.0238039167
   H  21    0.0238039167
   H  22    0.0238039167
   H  23    0.0620658653
   H  24    0.0620658653
   H  25    0.0625116058
   H  26    0.0625116058
   H  27    0.1452559160
   H  28    0.1452559160


BOND ANGLES
  13    2   27   C2  Nam   HC    119.998
  13    2   28   C2  Nam   HC    120.000
  27    2   28   HC  Nam   HC    120.002
   4    3    5  Car   C3   C3    179.974
   4    3    6  Car   C3   C3     90.000
   4    3    7  Car   C3   C3     90.000
   5    3    6   C3   C3   C3     90.000
   5    3    7   C3   C3   C3     90.000
   6    3    7   C3   C3   C3    179.974
   3    4    8   C3  Car  Car    119.998
   3    4    9   C3  Car  Car    120.001
   8    4    9  Car  Car  Car    120.001
   3    5   14   C3   C3   HC     90.000
   3    5   15   C3   C3   HC    179.974
   3    5   16   C3   C3   HC     90.000
  14    5   15   HC   C3   HC     90.000
  14    5   16   HC   C3   HC    179.974
  15    5   16   HC   C3   HC     90.000
   3    6   17   C3   C3   HC     90.000
   3    6   18   C3   C3   HC    179.974
   3    6   19   C3   C3   HC     90.000
  17    6   18   HC   C3   HC     90.000
  17    6   19   HC   C3   HC    179.974
  18    6   19   HC   C3   HC     90.000
   3    7   20   C3   C3   HC     90.000
   3    7   21   C3   C3   HC    179.974
   3    7   22   C3   C3   HC     90.000
  20    7   21   HC   C3   HC     90.000
  20    7   22   HC   C3   HC    179.974
  21    7   22   HC   C3   HC     90.000
   4    8   10  Car  Car  Car    119.998
   4    8   23  Car  Car   HC    120.000
  10    8   23  Car  Car   HC    120.002
   4    9   11  Car  Car  Car    120.001
   4    9   24  Car  Car   HC    119.998
  11    9   24  Car  Car   HC    120.002
   8   10   12  Car  Car  Car    119.998
   8   10   25  Car  Car   HC    120.002
  12   10   25  Car  Car   HC    120.000
   9   11   12  Car  Car  Car    120.001
   9   11   26  Car  Car   HC    120.002
  12   11   26  Car  Car   HC    119.998
  10   12   11  Car  Car  Car    120.001
  10   12   13  Car  Car   C2    119.998
  11   12   13  Car  Car   C2    120.001
   1   13    2   O2   C2  Nam    120.001
   1   13   12   O2   C2  Car    120.001
   2   13   12  Nam   C2  Car    119.998


TORSION ANGLES
  27    2   13    1      0.026
  27    2   13   12    179.974
  28    2   13    1    179.974
  28    2   13   12      0.026
   5    3    4    8    180.000
   5    3    4    9    180.000
   6    3    4    8    179.974
   6    3    4    9      0.026
   7    3    4    8      0.026
   7    3    4    9    179.974
   4    3    5   14    180.000
   4    3    5   15    180.000
   4    3    5   16    180.000
   6    3    5   14      0.026
   6    3    5   15    180.000
   6    3    5   16    179.974
   7    3    5   14    179.974
   7    3    5   15    180.000
   7    3    5   16      0.026
   4    3    6   17      0.026
   4    3    6   18    180.000
   4    3    6   19    179.974
   5    3    6   17    179.974
   5    3    6   18    180.000
   5    3    6   19      0.026
   7    3    6   17    180.000
   7    3    6   18    180.000
   7    3    6   19    180.000
   4    3    7   20    179.974
   4    3    7   21    180.000
   4    3    7   22      0.026
   5    3    7   20      0.026
   5    3    7   21    180.000
   5    3    7   22    179.974
   6    3    7   20    180.000
   6    3    7   21    180.000
   6    3    7   22    180.000
   3    4    8   10    179.974
   3    4    8   23      0.026
   9    4    8   10      0.026
   9    4    8   23    179.974
   3    4    9   11    179.974
   3    4    9   24      0.026
   8    4    9   11      0.026
   8    4    9   24    179.974
   4    8   10   12      0.026
   4    8   10   25    179.974
  23    8   10   12    179.974
  23    8   10   25      0.026
   4    9   11   12      0.026
   4    9   11   26    179.974
  24    9   11   12    179.974
  24    9   11   26      0.026
   8   10   12   11      0.026
   8   10   12   13    179.974
  25   10   12   11    179.974
  25   10   12   13      0.026
   9   11   12   10      0.026
   9   11   12   13    179.974
  26   11   12   10    179.974
  26   11   12   13      0.026
  10   12   13    1    179.974
  10   12   13    2      0.026
  11   12   13    1      0.026
  11   12   13    2    179.974