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2-(4-bromo-2,5-dimethoxy-phenyl)ethanamine hydrochloride
2-(4-bromo-2,5-dimethoxy-phenyl)ethanamine hydrochloride ID: AN-40210
CAS:56281-37-9
Supplier:AN PharmaTech Co Ltd

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SMILES:Brc1c(OC)cc(CCN)c(OC)c1.Cl	151318
FORMULA: C10H15BrClNO2
MASS: 296.5886
EXACT MASS: 294.9974684
INTERATOMIC DISTANCES

             Br   1     Cl   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
  Cl   2    7.8260     0.0000 
   O   3    3.4641     4.9653     0.0000 
   O   4    2.0000     7.1665     4.0000     0.0000 
   N   5    5.5678     2.6837     3.6055     4.5826     0.0000 
   C   6    3.0000     4.8359     1.7320     2.6458     2.6457     0.0000 
   C   7    4.0000     3.8427     2.0000     3.4641     1.7320     1.0000 
   C   8    2.6457     5.3226     1.0000     3.0000     3.4641     1.0000 
   C   9    4.5826     3.5808     2.9999     3.6056     1.0000     1.7320 
   C  10    2.6457     5.4829     2.6457     1.7321     3.0000     1.0000 
   C  11    1.7320     6.4562     2.9999     1.0001     4.0000     1.7320 
   C  12    1.7320     6.3206     1.7320     2.6458     4.3589     1.7320 
   C  13    1.0000     6.8283     2.6457     1.7321     4.5826     2.0000 
   C  14    3.6056     5.7095     1.0001     4.5826     4.5826     2.6458 
   C  15    3.0000     7.0295     4.5826     1.0000     4.3589     3.0000 
   H  16    4.5875     3.2402     2.1943     4.0761     1.4155     1.5967 
   H  17    3.9399     3.9193     1.4331     3.7220     2.1829     1.0812 
   H  18    4.0630     4.2003     2.9561     2.9898     1.5967     1.4156 
   H  19    4.8385     3.7632     3.5888     3.6167     1.0812     2.1829 
   H  20    3.1408     5.3499     3.1408     1.8397     2.7431     1.4158 
   H  21    1.8397     6.6813     1.8397     3.1409     4.8708     2.2901 
   H  22    5.9770     2.7607     4.2100     4.8212     0.6201     3.1408 
   H  23    5.8193     2.1650     3.4849     5.0104     0.6200     2.8292 
   H  24    4.2047     5.3462     1.1767     5.0676     4.5067     2.9083 
   H  25    3.8242     6.2071     1.6200     5.0105     5.1927     3.2380 
   H  26    3.0148     6.1142     1.1766     4.1340     4.7390     2.5121 
   H  27    3.0634     7.6482     5.0675     1.1766     4.9753     3.5505 
   H  28    3.6200     7.0152     5.0104     1.6199     4.3318     3.3533 
   H  29    3.0634     6.4111     4.1339     1.1766     3.7437     2.4825 
   H  30    7.8260     1.0000     5.3026     6.9206     2.3388     4.8359 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0000     2.6457     0.0000 
   C  10    1.7320     1.7320     2.0000     0.0000 
   C  11    2.6457     2.0000     3.0000     1.0000     0.0000 
   C  12    2.6457     1.0000     3.4641     2.0000     1.7320     0.0000 
   C  13    3.0000     1.7320     3.6055     1.7320     1.0000     1.0000 
   C  14    3.0000     1.7321     4.0000     3.4641     3.6055     2.0000 
   C  15    3.6056     3.6055     3.4641     2.0000     1.7321     3.4641 
   H  16    0.6200     2.1829     1.0812     2.3451     3.2657     3.1512 
   H  17    0.6200     1.4155     1.5968     2.0295     2.8113     2.4059 
   H  18    1.0813     2.4059     0.6200     1.4332     2.4267     3.1022 
   H  19    1.5968     3.1512     0.6200     2.1944     3.1671     3.8917 
   H  20    1.8397     2.2901     1.7733     0.6201     1.4158     2.6200 
   H  21    3.1408     1.4158     4.0130     2.6200     2.2901     0.6201 
   H  22    2.2901     4.0130     1.4158     3.3533     4.3433     4.8708 
   H  23    1.8397     3.5191     1.4158     3.3533     4.3433     4.4726 
   H  24    3.0634     2.1115     4.0478     3.8121     4.0750     2.5558 
   H  25    3.6200     2.2901     4.6200     4.0130     4.0601     2.3716 
   H  26    3.0634     1.5201     4.0477     3.1995     3.1879     1.4956 
   H  27    4.2047     4.0750     4.0841     2.5558     2.1115     3.8121 
   H  28    3.8242     4.0601     3.5192     2.3716     2.2901     4.0130 
   H  29    3.0148     3.1879     2.8442     1.4956     1.5201     3.1995 
   H  30    3.8427     5.4829     3.3302     5.3226     6.3206     6.4562 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.0000     0.0000 
   C  15    2.6458     5.2915     0.0000 
   H  16    3.5889     3.1671     4.1712     0.0000 
   H  17    2.9561     2.4267     4.0024     0.7971     0.0000 
   H  18    3.1102     3.9400     2.8556     1.4515     1.6889     0.0000 
   H  19    3.8982     4.5875     3.3039     1.6888     2.2064     0.7971 
   H  20    2.2901     4.0131     1.7732     2.3980     2.2860     1.1541 
   H  21    1.4158     1.7732     4.0131     3.5956     2.8161     3.6871 
   H  22    5.0104     5.1928     4.4726     2.0285     2.7807     1.9203 
   H  23    4.8212     4.4187     4.8708     1.3414     2.1356     2.0354 
   H  24    3.5505     0.6200     5.7167     3.1078     2.4516     4.0823 
   H  25    3.3533     0.6200     5.7745     3.7774     3.0447     4.5535 
   H  26    2.4825     0.6200     4.9081     3.3424     2.5565     3.8924 
   H  27    2.9083     5.7167     0.6200     4.7787     4.5784     3.4752 
   H  28    3.2380     5.7745     0.6200     4.3462     4.2855     2.9448 
   H  29    2.5121     4.9081     0.6200     3.5681     3.4417     2.2362 
   H  30    6.8283     6.1477     6.6497     3.3050     4.0721     3.9353 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    1.7992     0.0000 
   H  21    4.4691     3.2401     0.0000 
   H  22    1.2046     3.0000     5.4054     0.0000 
   H  23    1.6620     3.1864     4.9340     1.0739     0.0000 
   H  24    4.6576     4.3171     2.3825     5.1260     4.2626     0.0000 
   H  25    5.2069     4.5802     2.0000     5.8050     5.0104     0.8768 
   H  26    4.6007     3.7870     1.1752     5.3313     4.6528     1.2399 
   H  27    3.9156     2.3825     4.3171     5.0752     5.4903     6.1749 
   H  28    3.2523     2.0000     4.5802     4.3589     4.8860     6.1664 
   H  29    2.6958     1.1752     3.7870     3.8755     4.2513     5.2915 
   H  30    3.3479     5.0809     6.8881     2.1944     2.0073     5.8649 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    6.1664     5.2915     0.0000 
   H  28    6.2815     5.4253     0.8768     0.0000 
   H  29    5.4253     4.5768     1.2399     0.8768     0.0000 
   H  30    6.6931     6.4776     7.2580     6.5531     6.0437     0.0000 




ATOMIC CHARGES
  Br   1   -0.0463995224
  Cl   2   -0.1453996612
   O   3   -0.4948006784
   O   4   -0.4939930819
   N   5   -0.3296685917
   C   6   -0.0010170750
   C   7   -0.0117395411
   C   8    0.1245648097
   C   9   -0.0028054643
   C  10   -0.0121689208
   C  11    0.1344740197
   C  12   -0.0021835590
   C  13    0.0629185577
   C  14    0.0787997913
   C  15    0.0788374073
   H  16    0.0326581144
   H  17    0.0326581144
   H  18    0.0424986499
   H  19    0.0424986499
   H  20    0.0658241039
   H  21    0.0666351256
   H  22    0.1182238544
   H  23    0.1182238544
   H  24    0.0659933217
   H  25    0.0659933217
   H  26    0.0659933217
   H  27    0.0659938056
   H  28    0.0659938056
   H  29    0.0659938056
   H  30    0.1453996612


BOND ANGLES
   8    3   14  Car   O3   C3    120.001
  11    4   15  Car   O3   C3    120.001
   9    5   22   C3   N3   HC    119.997
   9    5   23   C3   N3   HC    120.002
  22    5   23   HC   N3   HC    120.001
   7    6    8   C3  Car  Car    120.001
   7    6   10   C3  Car  Car    120.001
   8    6   10  Car  Car  Car    119.999
   6    7    9  Car   C3   C3    120.001
   6    7   16  Car   C3   HC    160.004
   6    7   17  Car   C3   HC     79.997
   9    7   16   C3   C3   HC     79.995
   9    7   17   C3   C3   HC    160.002
  16    7   17   HC   C3   HC     80.007
   3    8    6   O3  Car  Car    119.999
   3    8   12   O3  Car  Car    120.001
   6    8   12  Car  Car  Car    120.001
   5    9    7   N3   C3   C3    120.001
   5    9   18   N3   C3   HC    159.996
   5    9   19   N3   C3   HC     79.997
   7    9   18   C3   C3   HC     80.004
   7    9   19   C3   C3   HC    160.002
  18    9   19   HC   C3   HC     79.999
   6   10   11  Car  Car  Car    120.001
   6   10   20  Car  Car   HC    120.002
  11   10   20  Car  Car   HC    119.997
   4   11   10   O3  Car  Car    119.998
   4   11   13   O3  Car  Car    120.001
  10   11   13  Car  Car  Car    120.001
   8   12   13  Car  Car  Car    120.001
   8   12   21  Car  Car   HC    119.997
  13   12   21  Car  Car   HC    120.002
   1   13   11   Br  Car  Car    120.001
   1   13   12   Br  Car  Car    120.001
  11   13   12  Car  Car  Car    119.999
   3   14   24   O3   C3   HC     90.004
   3   14   25   O3   C3   HC    179.974
   3   14   26   O3   C3   HC     89.996
  24   14   25   HC   C3   HC     90.000
  24   14   26   HC   C3   HC    179.974
  25   14   26   HC   C3   HC     90.000
   4   15   27   O3   C3   HC     90.001
   4   15   28   O3   C3   HC    179.974
   4   15   29   O3   C3   HC     89.999
  27   15   28   HC   C3   HC     90.000
  27   15   29   HC   C3   HC    179.974
  28   15   29   HC   C3   HC     90.000


TORSION ANGLES
  14    3    8    6    179.974
  14    3    8   12      0.026
   8    3   14   24    179.974
   8    3   14   25      0.026
   8    3   14   26      0.026
  15    4   11   10      0.026
  15    4   11   13    179.974
  11    4   15   27    179.974
  11    4   15   28      0.026
  11    4   15   29      0.026
  22    5    9    7    179.974
  22    5    9   18      0.026
  22    5    9   19      0.026
  23    5    9    7      0.026
  23    5    9   18    179.974
  23    5    9   19    179.974
   8    6    7    9    179.974
   8    6    7   16      0.026
   8    6    7   17      0.026
  10    6    7    9      0.026
  10    6    7   16    179.974
  10    6    7   17    179.974
   7    6    8    3      0.026
   7    6    8   12    179.974
  10    6    8    3    179.974
  10    6    8   12      0.026
   7    6   10   11    179.974
   7    6   10   20      0.026
   8    6   10   11      0.026
   8    6   10   20    179.974
   6    7    9    5    179.974
   6    7    9   18      0.026
   6    7    9   19      0.026
  16    7    9    5      0.026
  16    7    9   18    179.974
  16    7    9   19    179.974
  17    7    9    5      0.026
  17    7    9   18    179.974
  17    7    9   19    179.974
   3    8   12   13    179.974
   3    8   12   21      0.026
   6    8   12   13      0.026
   6    8   12   21    179.974
   6   10   11    4    179.974
   6   10   11   13      0.026
  20   10   11    4      0.026
  20   10   11   13    179.974
   4   11   13    1      0.026
   4   11   13   12    179.974
  10   11   13    1    179.974
  10   11   13   12      0.026
   8   12   13    1    179.974
   8   12   13   11      0.026
  21   12   13    1      0.026
  21   12   13   11    179.974