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1-amino-3-(4-chloro-3-methylphenoxy)propan-2-ol
1-amino-3-(4-chloro-3-methylphenoxy)propan-2-ol
ID: BP-11141
CAS:71954-32-0
Supplier:BroadPharm

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SMILES:c1(c(ccc(c1)OCC(O)CN)Cl)C	
FORMULA: C10H14ClNO2
MASS: 215.6767
EXACT MASS: 215.0713064
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.2500     0.0000 
   C   3    1.2471     2.1634     0.0000 
   C   4    2.1634     1.2471     2.5000     0.0000 
   C   5    2.1625     2.4978     1.2507     2.1654     0.0000 
   O   6    3.3014     3.7449     2.1625     3.3055     1.2471     0.0000 
   C   7    5.4485     5.7281     4.3333     5.0027     3.3096     2.1708 
  Cl   8    2.1676     1.2543     3.3083     2.1667     3.7521     4.9992 
   C   9    4.3250     4.5020     3.3054     3.7484     2.1625     1.2507 
   C  10    2.4978     2.1625     2.1654     1.2507     1.2500     2.1634 
   N  11    6.6110     6.4917     5.7281     5.4485     4.5060     3.7521 
   O  12    5.7281     6.2499     4.5100     5.7306     3.7521     2.5050 
   C  13    1.2543     2.1676     2.1667     3.3083     3.3096     4.3292 
   C  14    6.4917     6.6110     5.4485     5.7281     4.3292     3.3096 

              C   7     Cl   8      C   9      C  10      N  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
  Cl   8    6.9642     0.0000 
   C   9    1.2543     5.7281     0.0000 
   C  10    3.7521     3.3096     2.4978     0.0000 
   N  11    2.1634     7.6049     2.5014     4.3292     0.0000 
   O  12    1.2500     7.5042     2.1676     4.5087     3.3061     0.0000 
   C  13    6.5000     2.5000     5.4485     3.7521     7.8077     6.6191 
   C  14    1.2471     7.8077     2.1667     4.5060     1.2500     2.1634 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    7.6049     0.0000 



ATOMIC CHARGES
   C   1   -0.0082599939
   C   2    0.0538998643
   C   3    0.0334800251
   C   4    0.0141875640
   C   5    0.1384137423
   O   6   -0.4726757803
   C   7    0.2142365642
  Cl   8   -0.0825701075
   C   9    0.2395581584
   C  10    0.0377441562
   N  11   -0.1284650690
   O  12   -0.2175155485
   C  13    0.0320144268
   C  14    0.1459519978


BOND ANGLES
   2    1    3  Car  Car  Car    120.077
   2    1   13  Car  Car   C3    119.887
   3    1   13  Car  Car   C3    120.037
   1    2    4  Car  Car  Car    120.077
   1    2    8  Car  Car   Cl    119.887
   4    2    8  Car  Car   Cl    120.037
   1    3    5  Car  Car  Car    119.941
   2    4   10  Car  Car  Car    119.941
   3    5    6  Car  Car   O3    119.941
   3    5   10  Car  Car  Car    119.982
   6    5   10   O3  Car  Car    120.077
   5    6    9  Car   O3   C3    119.941
   9    7   12   C3   C3   O3    119.887
   9    7   14   C3   C3   C3    120.037
  12    7   14   O3   C3   C3    120.077
   6    9    7   O3   C3   C3    120.131
   4   10    5  Car  Car  Car    119.982
   7   14   11   C3   C3   N3    120.077


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


CHIRAL ATOMS
   2    4   10    5      0.026