
 13474-65-2

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.9034    0.4154   -0.2083 C   0  0  0  0  0
    2.3423    0.1372   -0.2630 N   0  0  0  0  0
    2.6541   -0.5918   -1.4946 C   0  0  0  0  0
    3.0975    1.3976   -0.1510 C   0  0  0  0  0
    4.6159    1.2011   -0.0787 C   0  0  0  0  0
    5.3270    2.5404    0.1208 C   0  0  0  0  0
    6.7679    2.3827    0.0905 N   0  0  0  0  0
    7.5348    2.1240    1.1939 C   0  0  0  0  0
    7.1996    2.0218    2.3590 O   0  0  0  0  0
    8.9081    1.9686    0.7161 C   0  0  0  0  0
   10.0733    1.7089    1.4103 C   0  0  0  0  0
   11.2514    1.6059    0.6638 C   0  0  0  0  0
   11.2357    1.7607   -0.7386 C   0  0  0  0  0
   10.0416    2.0206   -1.4189 C   0  0  0  0  0
    8.8922    2.1200   -0.6593 C   0  0  0  0  0
    7.5091    2.3705   -1.0606 C   0  0  0  0  0
    7.1452    2.5159   -2.2120 O   0  0  0  0  0
    0.6408    0.9113    0.7328 H   0  0  0  0  0
    0.3281   -0.5168   -0.2399 H   0  0  0  0  0
    0.5748    1.0517   -1.0383 H   0  0  0  0  0
    2.0151   -1.4770   -1.5936 H   0  0  0  0  0
    3.6815   -0.9687   -1.4796 H   0  0  0  0  0
    2.5196    0.0286   -2.3878 H   0  0  0  0  0
    2.7854    1.9095    0.7691 H   0  0  0  0  0
    2.8531    2.0668   -0.9866 H   0  0  0  0  0
    4.9880    0.7398   -1.0005 H   0  0  0  0  0
    4.8702    0.5210    0.7440 H   0  0  0  0  0
    5.0412    2.9787    1.0834 H   0  0  0  0  0
    5.0422    3.2374   -0.6757 H   0  0  0  0  0
   10.0686    1.5889    2.4888 H   0  0  0  0  0
   12.1932    1.4019    1.1699 H   0  0  0  0  0
   12.1666    1.6741   -1.2967 H   0  0  0  0  0
   10.0145    2.1382   -2.4973 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7 16  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 12 13  2  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 14 15  2  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
M  END

>  <Chemical Name>
13474-65-2

>  <PubChem CID>
12612168

>  <Formula>
C13H16N2O2

>  <Molecular Weight>
232.283000

>  <IUPAC Name>
2-[3-(dimethylamino)propyl]isoindole-1,3-dione

>  <XlogP>
1.900

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN(C)CCCN1C(=O)C2=CC=CC=C2C1=O

>  <Isomeric SMILES>
CN(C)CCCN1C(=O)C2=CC=CC=C2C1=O

>  <InChI Std. ID>
InChI=1S/C13H16N2O2/c1-14(2)8-5-9-15-12(16)10-6-3-4-7-11(10)13(15)17/h3-4,6-7H,5,8-9H2,1-2H3

>  <InChI Key>
DYZHJGYWAJRDAJ-UHFFFAOYSA-N

