
 DIHYDROALPRENOLOL

 43 43  0  0  0  0  0  0  0  0999 V2000
    6.5504   -2.8376   -5.1000 C   0  0  0  0  0
    5.5107   -3.2422   -4.0639 C   0  0  0  0  0
    4.4299   -2.1797   -3.8414 C   0  0  0  0  0
    4.9499   -0.9165   -3.1923 C   0  0  0  0  0
    5.2949    0.1785   -4.0015 C   0  0  0  0  0
    5.8145    1.3431   -3.4396 C   0  0  0  0  0
    6.0005    1.4253   -2.0625 C   0  0  0  0  0
    5.6543    0.3485   -1.2441 C   0  0  0  0  0
    5.1121   -0.8151   -1.7995 C   0  0  0  0  0
    4.7510   -1.9094   -1.0585 O   0  0  0  0  0
    4.2823   -1.6367    0.2639 C   0  0  0  0  0
    3.4074   -2.8021    0.7322 C   0  0  0  0  0
    4.1893   -4.1303    0.7898 C   0  0  0  0  0
    3.3126   -5.1781    1.3551 N   0  0  0  0  0
    3.9893   -6.4818    1.4534 C   0  0  0  0  0
    5.0299   -6.5012    2.5745 C   0  0  0  0  0
    2.9306   -7.5557    1.7202 C   0  0  0  0  0
    2.8793   -2.5161    2.0346 O   0  0  0  0  0
    7.2259   -3.6749   -5.3040 H   0  0  0  0  0
    7.1616   -1.9999   -4.7495 H   0  0  0  0  0
    6.0756   -2.5488   -6.0439 H   0  0  0  0  0
    6.0155   -3.4836   -3.1216 H   0  0  0  0  0
    5.0239   -4.1621   -4.4082 H   0  0  0  0  0
    3.6313   -2.6022   -3.2171 H   0  0  0  0  0
    3.9459   -1.9348   -4.7954 H   0  0  0  0  0
    5.1692    0.1223   -5.0806 H   0  0  0  0  0
    6.0832    2.1810   -4.0769 H   0  0  0  0  0
    6.4201    2.3271   -1.6241 H   0  0  0  0  0
    5.8295    0.4357   -0.1765 H   0  0  0  0  0
    3.6814   -0.7182    0.2984 H   0  0  0  0  0
    5.1348   -1.5123    0.9430 H   0  0  0  0  0
    2.5583   -2.9157    0.0463 H   0  0  0  0  0
    5.0589   -3.9905    1.4398 H   0  0  0  0  0
    4.5350   -4.4149   -0.2098 H   0  0  0  0  0
    2.5033   -5.2788    0.7378 H   0  0  0  0  0
    4.4759   -6.7238    0.5001 H   0  0  0  0  0
    4.5899   -6.2045    3.5329 H   0  0  0  0  0
    5.8673   -5.8299    2.3622 H   0  0  0  0  0
    5.4472   -7.5068    2.6956 H   0  0  0  0  0
    2.3967   -7.3702    2.6593 H   0  0  0  0  0
    3.3934   -8.5466    1.7870 H   0  0  0  0  0
    2.1923   -7.5919    0.9115 H   0  0  0  0  0
    2.6665   -3.3968    2.4096 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  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  6  7  2  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  8  9  2  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 12 18  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 43  1  0  0  0
M  END

>  <Chemical Name>
DIHYDROALPRENOLOL

>  <PubChem CID>
43216

>  <Formula>
C15H25NO2

>  <Molecular Weight>
251.370000

>  <IUPAC Name>
1-(propan-2-ylamino)-3-(2-propylphenoxy)propan-2-ol

>  <XlogP>
3.400

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCC1=CC=CC=C1OCC(CNC(C)C)O

>  <Isomeric SMILES>
CCCC1=CC=CC=C1OCC(CNC(C)C)O

>  <InChI Std. ID>
InChI=1S/C15H25NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h5-6,8-9,12,14,16-17H,4,7,10-11H2,1-3H3

>  <InChI Key>
JVHCMYZFGCOCTD-UHFFFAOYSA-N

