
 MLS000680598

 46 47  0  0  0  0  0  0  0  0999 V2000
    7.7102    4.3369   -6.9585 C   0  0  0  0  0
    7.7041    3.4894   -5.7207 C   0  0  0  0  0
    7.7314    4.0725   -4.4485 C   0  0  0  0  0
    7.7697    3.2704   -3.3023 C   0  0  0  0  0
    7.8088    1.8747   -3.4102 C   0  0  0  0  0
    7.7613    1.2950   -4.6823 C   0  0  0  0  0
    7.7203    2.0955   -5.8276 C   0  0  0  0  0
    7.8491    1.1379   -2.2533 O   0  0  0  0  0
    8.5901   -0.0827   -2.3401 C   0  0  0  0  0
    8.7658   -0.6499   -0.9345 C   0  0  0  0  0
    9.3929   -2.0460   -0.9407 C   0  0  0  0  0
   10.8466   -2.1061   -1.4402 C   0  0  0  0  0
   11.8109   -1.2885   -0.6791 N   0  0  0  0  0
   11.9249   -1.7612    0.7061 C   0  0  0  0  0
   13.1233   -1.3390   -1.3633 C   0  0  0  0  0
   14.2228   -0.5415   -0.6942 C   0  0  0  0  0
   14.1529    0.8581   -0.6186 C   0  0  0  0  0
   15.1645    1.5840    0.0151 C   0  0  0  0  0
   16.2525    0.9201    0.5793 C   0  0  0  0  0
   16.3350   -0.4668    0.5123 C   0  0  0  0  0
   15.3260   -1.1960   -0.1229 C   0  0  0  0  0
    7.7996    4.1356   -1.6108 Br  0  0  0  0  0
    7.3756    5.3565   -6.7438 H   0  0  0  0  0
    7.0340    3.9217   -7.7122 H   0  0  0  0  0
    8.7224    4.3823   -7.3730 H   0  0  0  0  0
    7.7243    5.1557   -4.3506 H   0  0  0  0  0
    7.7425    0.2184   -4.8148 H   0  0  0  0  0
    7.6975    1.6200   -6.8062 H   0  0  0  0  0
    9.5691    0.1068   -2.7951 H   0  0  0  0  0
    8.0327   -0.8097   -2.9412 H   0  0  0  0  0
    7.7811   -0.7081   -0.4525 H   0  0  0  0  0
    9.3509    0.0452   -0.3200 H   0  0  0  0  0
    8.7871   -2.7022   -1.5789 H   0  0  0  0  0
    9.3213   -2.4740    0.0650 H   0  0  0  0  0
   10.8530   -1.7843   -2.4897 H   0  0  0  0  0
   11.1645   -3.1575   -1.4440 H   0  0  0  0  0
   10.9674   -1.6865    1.2312 H   0  0  0  0  0
   12.6104   -1.1378    1.2899 H   0  0  0  0  0
   12.2699   -2.7997    0.7591 H   0  0  0  0  0
   13.0166   -0.9360   -2.3813 H   0  0  0  0  0
   13.4510   -2.3810   -1.4831 H   0  0  0  0  0
   13.2971    1.3822   -1.0435 H   0  0  0  0  0
   15.0979    2.6675    0.0725 H   0  0  0  0  0
   17.0347    1.4864    1.0769 H   0  0  0  0  0
   17.1783   -0.9860    0.9565 H   0  0  0  0  0
   15.4005   -2.2805   -0.1610 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  2  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 27  1  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
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 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
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 15 16  1  0  0  0
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 20 45  1  0  0  0
 21 46  1  0  0  0
M  END

>  <Chemical Name>
MLS000680598

>  <PubChem CID>
2182602

>  <Formula>
C19H24BrNO

>  <Molecular Weight>
362.311000

>  <IUPAC Name>
N-benzyl-4-(2-bromo-4-methylphenoxy)-N-methylbutan-1-amine

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC(=C(C=C1)OCCCCN(C)CC2=CC=CC=C2)Br

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)OCCCCN(C)CC2=CC=CC=C2)Br

>  <InChI Std. ID>
InChI=1S/C19H24BrNO/c1-16-10-11-19(18(20)14-16)22-13-7-6-12-21(2)15-17-8-4-3-5-9-17/h3-5,8-11,14H,6-7,12-13,15H2,1-2H3

>  <InChI Key>
AEWAFEBQAPEWDL-UHFFFAOYSA-N

