
 CHEMBL488241

 37 38  0  0  0  0  0  0  0  0999 V2000
    4.3575   -2.4266   -0.9958 C   0  0  0  0  0
    5.5737   -1.5407   -0.9684 C   0  0  0  0  0
    6.7232   -1.8912   -0.2318 C   0  0  0  0  0
    7.8120   -1.0040   -0.1963 C   0  0  0  0  0
    7.7782    0.2063   -0.8919 C   0  0  0  0  0
    6.6764    0.5078   -1.6917 C   0  0  0  0  0
    5.5746   -0.3495   -1.7106 C   0  0  0  0  0
    8.8987    1.0013   -0.7809 O   0  0  0  0  0
    8.7686    2.3766   -0.7560 C   0  0  0  0  0
    7.6666    3.0208   -0.1722 C   0  0  0  0  0
    7.5567    4.4105   -0.2100 C   0  0  0  0  0
    8.5553    5.1692   -0.8084 C   0  0  0  0  0
    9.6835    4.5381   -1.3357 C   0  0  0  0  0
    9.8295    3.1390   -1.2790 C   0  0  0  0  0
   11.0844    2.4769   -1.8174 C   0  0  0  0  0
   12.2793    3.3181   -1.6294 N   0  0  0  0  0
   13.4787    2.6617   -2.1265 C   0  0  0  0  0
    6.8075   -3.1927    0.5186 C   0  0  0  0  0
    4.5791   -3.3609   -1.5194 H   0  0  0  0  0
    3.5200   -1.9424   -1.5070 H   0  0  0  0  0
    4.0246   -2.6500    0.0245 H   0  0  0  0  0
    8.6990   -1.2509    0.3829 H   0  0  0  0  0
    6.6538    1.4132   -2.2920 H   0  0  0  0  0
    4.7070   -0.0762   -2.3098 H   0  0  0  0  0
    6.8789    2.4489    0.3108 H   0  0  0  0  0
    6.6887    4.8992    0.2237 H   0  0  0  0  0
    8.4698    6.2514   -0.8541 H   0  0  0  0  0
   10.4644    5.1504   -1.7851 H   0  0  0  0  0
   10.9314    2.2696   -2.8819 H   0  0  0  0  0
   11.2515    1.5261   -1.2988 H   0  0  0  0  0
   12.3840    3.5013   -0.6307 H   0  0  0  0  0
   14.3322    3.3323   -2.0066 H   0  0  0  0  0
   13.3922    2.4289   -3.1914 H   0  0  0  0  0
   13.6941    1.7452   -1.5722 H   0  0  0  0  0
    7.7914   -3.3280    0.9781 H   0  0  0  0  0
    6.6477   -4.0341   -0.1642 H   0  0  0  0  0
    6.0593   -3.2233    1.3152 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 18  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 23  1  0  0  0
  7 24  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 11 12  2  0  0  0
 11 26  1  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 13 14  2  0  0  0
 13 28  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 29  1  0  0  0
 15 30  1  0  0  0
 16 17  1  0  0  0
 16 31  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 17 34  1  0  0  0
 18 35  1  0  0  0
 18 36  1  0  0  0
 18 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL488241

>  <PubChem CID>
43283055

>  <Formula>
C16H19NO

>  <Molecular Weight>
241.334000

>  <IUPAC Name>
1-[2-(3,4-dimethylphenoxy)phenyl]-N-methylmethanamine

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=C(C=C(C=C1)OC2=CC=CC=C2CNC)C

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)OC2=CC=CC=C2CNC)C

>  <InChI Std. ID>
InChI=1S/C16H19NO/c1-12-8-9-15(10-13(12)2)18-16-7-5-4-6-14(16)11-17-3/h4-10,17H,11H2,1-3H3

>  <InChI Key>
ADJFMCUPDBBCOE-UHFFFAOYSA-N

