
 adiphenine

 48 49  0  0  0  0  0  0  0  0999 V2000
    3.7262    3.7128    3.6223 C   0  0  0  0  0
    3.4207    4.2502    2.2277 C   0  0  0  0  0
    3.8745    3.3578    1.1442 N   0  0  0  0  0
    3.2158    3.7029   -0.1294 C   0  0  0  0  0
    3.5155    5.0881   -0.6975 C   0  0  0  0  0
    5.3474    3.3160    1.0513 C   0  0  0  0  0
    5.9206    2.3507   -0.0067 C   0  0  0  0  0
    7.3542    2.2603    0.1280 O   0  0  0  0  0
    8.0634    3.2877   -0.4121 C   0  0  0  0  0
    7.5574    4.1778   -1.0941 O   0  0  0  0  0
    9.5560    3.2369   -0.0969 C   0  0  0  0  0
    9.9320    2.9827    1.3683 C   0  0  0  0  0
   10.7985    3.8860    2.0129 C   0  0  0  0  0
   11.1831    3.6956    3.3419 C   0  0  0  0  0
   10.7170    2.5928    4.0502 C   0  0  0  0  0
    9.8694    1.6803    3.4300 C   0  0  0  0  0
    9.4818    1.8724    2.1010 C   0  0  0  0  0
   10.3583    2.4502   -1.1310 C   0  0  0  0  0
   10.8155    3.1131   -2.2859 C   0  0  0  0  0
   11.5801    2.4462   -3.2454 C   0  0  0  0  0
   11.8935    1.1017   -3.0734 C   0  0  0  0  0
   11.4296    0.4222   -1.9503 C   0  0  0  0  0
   10.6610    1.0879   -0.9905 C   0  0  0  0  0
    3.2395    4.3415    4.3758 H   0  0  0  0  0
    4.7982    3.7185    3.8391 H   0  0  0  0  0
    3.3495    2.6922    3.7446 H   0  0  0  0  0
    3.8513    5.2538    2.1249 H   0  0  0  0  0
    2.3304    4.3635    2.1694 H   0  0  0  0  0
    2.1295    3.6112    0.0027 H   0  0  0  0  0
    3.4581    2.9471   -0.8850 H   0  0  0  0  0
    3.1510    5.8814   -0.0375 H   0  0  0  0  0
    3.0103    5.2084   -1.6617 H   0  0  0  0  0
    4.5852    5.2398   -0.8666 H   0  0  0  0  0
    5.7601    2.9839    2.0115 H   0  0  0  0  0
    5.7578    4.3213    0.8971 H   0  0  0  0  0
    5.6593    2.6394   -1.0305 H   0  0  0  0  0
    5.5260    1.3419    0.1579 H   0  0  0  0  0
    9.8485    4.2892   -0.2495 H   0  0  0  0  0
   11.1888    4.7520    1.4812 H   0  0  0  0  0
   11.8510    4.4069    3.8208 H   0  0  0  0  0
   11.0189    2.4407    5.0828 H   0  0  0  0  0
    9.5110    0.8122    3.9779 H   0  0  0  0  0
    8.8301    1.1278    1.6502 H   0  0  0  0  0
   10.5838    4.1652   -2.4452 H   0  0  0  0  0
   11.9337    2.9792   -4.1243 H   0  0  0  0  0
   12.4968    0.5834   -3.8139 H   0  0  0  0  0
   11.6716   -0.6290   -1.8153 H   0  0  0  0  0
   10.3220    0.5216   -0.1285 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 18  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 48  1  0  0  0
M  END

>  <Chemical Name>
adiphenine

>  <PubChem CID>
2031

>  <Formula>
C20H25NO2

>  <Molecular Weight>
311.425000

>  <IUPAC Name>
2-(diethylamino)ethyl 2,2-diphenylacetate

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCN(CC)CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2

>  <Isomeric SMILES>
CCN(CC)CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3

>  <InChI Key>
JGOAIQNSOGZNBX-UHFFFAOYSA-N

