Sign In Join Free

Products Information

3-(1-aminoethyl)adamantan-1-ol
3-(1-aminoethyl)adamantan-1-ol
ID: BP-11217
CAS:90812-24-1
Supplier:BroadPharm

Get a quote


SMILES:C12(CC3(CC(C1)CC(C2)C3)O)C(N)C	
FORMULA: C12H21NO
MASS: 195.3012
EXACT MASS: 195.1623143
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7783     0.0000 
   C   3    0.4697     0.4765     0.0000 
   C   4    0.8434     1.3532     1.2665     0.0000 
   C   5    0.8442     1.3516     0.8752     1.5546     0.0000 
   C   6    1.5613     2.1875     1.7129     2.0250     0.8509     0.0000 
   C   7    1.5573     2.1852     2.0225     0.8472     2.0223     2.1706 
   C   8    1.9868     1.9234     1.6487     2.8258     1.4302     1.8583 
   C   9    1.0866     1.2585     1.3717     0.5510     1.9126     2.5019 
   C  10    1.1020     1.2672     0.8607     1.9271     0.5609     1.2564 
   C  11    1.7453     2.5236     2.1475     1.6128     1.6193     1.2583 
   O  12    2.0068     1.2285     1.6430     2.4644     2.4580     3.3080 
   N  13    2.8334     3.0233     2.6429     3.5908     2.0363     1.8994 
   C  14    2.8467     2.4433     2.4011     3.6675     2.5461     3.0995 

              C   7      C   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.4253     0.0000 
   C   9    1.2507     3.0176     0.0000 
   C  10    2.5125     0.9139     2.1722     0.0000 
   C  11    1.2471     2.9860     2.1625     2.1784     0.0000 
   O  12    3.3109     2.3981     2.1676     2.1625     3.7521     0.0000 
   N  13    3.9766     1.2580     3.9200     1.7825     3.1546     3.6507 
   C  14    4.3947     1.2551     3.6951     1.9853     4.1597     2.2452 

              N  13      C  14
              ----------------------
   N  13    0.0000 
   C  14    2.1636     0.0000 



ATOMIC CHARGES
   C   1    0.0186833741
   C   2    0.1266802199
   C   3    0.0318026077
   C   4    0.0015530843
   C   5    0.0015530843
   C   6    0.0024850564
   C   7    0.0024850564
   C   8    0.0918608477
   C   9    0.0304132721
   C  10    0.0304132721
   C  11    0.0001627044
   O  12   -0.2256747590
   N  13   -0.1329151570
   C  14    0.0204973364


BOND ANGLES
   3    1    4   C3   C3   C3    147.990
   3    1    5   C3   C3   C3     77.821
   3    1    8   C3   C3   C3     39.033
   4    1    5   C3   C3   C3    134.189
   4    1    8   C3   C3   C3    172.977
   5    1    8   C3   C3   C3     38.788
   3    2   12   C3   C3   O3    145.354
   3    2   10   C3   C3   C3     25.256
   3    2    9   C3   C3   C3     93.376
  10    2   12   C3   C3   O3    120.099
   9    2   12   C3   C3   O3    121.270
   9    2   10   C3   C3   C3    118.631
   1    3    2   C3   C3   C3    110.687
   1    4    7   C3   C3   C3    134.179
   1    5    6   C3   C3   C3    134.173
   5    6   10   C3   C3   C3     21.605
   5    6   11   C3   C3   C3     98.447
  10    6   11   C3   C3   C3    120.053
   4    7    9   C3   C3   C3     21.006
   4    7   11   C3   C3   C3     98.935
   9    7   11   C3   C3   C3    119.941
   1    8   13   C3   C3   N3    119.986
   1    8   14   C3   C3   C3    121.168
  13    8   14   N3   C3   C3    118.846
   2    9    7   C3   C3   C3    121.121
   2   10    6   C3   C3   C3    120.178
   6   11    7   C3   C3   C3    120.077


TORSION ANGLES
  12    2    3    1    179.974
  10    2    3    1    179.974
   9    2    3    1      0.026
   2    3    1    4      0.026
   2    3    1    5    179.974
   2    3    1    8    179.974
   7    4    1    3    179.974
   7    4    1    5      0.026
   7    4    1    8      0.026
   6    5    1    3    179.974
   6    5    1    4      0.026
   6    5    1    8    179.974
  10    6    5    1    179.974
  11    6    5    1      0.026
   9    7    4    1    179.974
  11    7    4    1      0.026
  13    8    1    3    179.974
  13    8    1    4      0.026
  13    8    1    5      0.026
  14    8    1    3      0.026
  14    8    1    4    179.974
  14    8    1    5    179.974
   2    9    7    4      0.026
   2    9    7   11      0.026
   2   10    6    5      0.026
   2   10    6   11      0.026
   7   11    6    5      0.026
   7   11    6   10      0.026
   4    7   11    6      0.026
   9    7   11    6      0.026
   3    2   10    6      0.026
  12    2   10    6    179.974
   9    2   10    6      0.026
   3    2    9    7      0.026
  12    2    9    7    179.974
  10    2    9    7      0.026


CHIRAL ATOMS
  10    2    9    7      0.026
  10    2    9    7      0.026
  10    2    9    7      0.026
  10    2    9    7      0.026
  10    2    9    7      0.026