
 TCMDC-123502

 43 44  0  0  0  0  0  0  0  0999 V2000
    2.8052    1.1191    2.7547 C   0  0  0  0  0
    2.4511    1.7406    1.4102 C   0  0  0  0  0
    3.1296    3.0927    1.1030 C   0  0  0  0  0
    2.6569    4.1808    2.0724 C   0  0  0  0  0
    4.6006    3.0676    1.1318 N   0  0  0  0  0
    5.1854    2.2146    0.0709 C   0  0  0  0  0
    6.7625    2.2839    0.0486 C   0  0  0  0  0
    7.4288    1.7501    1.3316 C   0  0  0  0  0
    8.6747    2.2621    1.7474 C   0  0  0  0  0
    9.3313    1.7509    2.8709 C   0  0  0  0  0
    8.7531    0.7156    3.5975 C   0  0  0  0  0
    7.5279    0.1849    3.2072 C   0  0  0  0  0
    6.8760    0.6921    2.0788 C   0  0  0  0  0
    9.5626    0.0726    4.9720 Cl  0  0  0  0  0
    7.2859    1.6145   -1.2364 C   0  0  0  0  0
    8.0181    0.4118   -1.2262 C   0  0  0  0  0
    8.4445   -0.1885   -2.4158 C   0  0  0  0  0
    8.1368    0.3982   -3.6382 C   0  0  0  0  0
    7.4190    1.5881   -3.6818 C   0  0  0  0  0
    7.0053    2.1936   -2.4911 C   0  0  0  0  0
    8.6454   -0.3521   -5.0997 Cl  0  0  0  0  0
    7.0883    3.6887   -0.0368 O   0  0  0  0  0
    2.2697    0.1721    2.8783 H   0  0  0  0  0
    2.5224    1.7697    3.5871 H   0  0  0  0  0
    3.8733    0.9037    2.8321 H   0  0  0  0  0
    1.3628    1.8770    1.3713 H   0  0  0  0  0
    2.6848    1.0195    0.6181 H   0  0  0  0  0
    2.8075    3.4059    0.1011 H   0  0  0  0  0
    3.0069    4.0038    3.0949 H   0  0  0  0  0
    1.5627    4.2318    2.0937 H   0  0  0  0  0
    3.0254    5.1652    1.7613 H   0  0  0  0  0
    4.9259    2.7536    2.0489 H   0  0  0  0  0
    4.8010    2.5964   -0.8828 H   0  0  0  0  0
    4.8533    1.1752    0.1564 H   0  0  0  0  0
    9.1514    3.0601    1.1785 H   0  0  0  0  0
   10.2954    2.1589    3.1628 H   0  0  0  0  0
    7.0804   -0.6331    3.7656 H   0  0  0  0  0
    5.9410    0.2234    1.7838 H   0  0  0  0  0
    8.2828   -0.0820   -0.2943 H   0  0  0  0  0
    9.0162   -1.1119   -2.3759 H   0  0  0  0  0
    7.1805    2.0537   -4.6338 H   0  0  0  0  0
    6.4592    3.1345   -2.5467 H   0  0  0  0  0
    6.3754    4.1298    0.4686 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  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7 22  1  0  0  0
  7 15  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 37  1  0  0  0
 13 38  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 18  2  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 42  1  0  0  0
 22 43  1  0  0  0
M  END

>  <Chemical Name>
TCMDC-123502

>  <PubChem CID>
3808173

>  <Formula>
C18H21Cl2NO

>  <Molecular Weight>
338.272000

>  <IUPAC Name>
2-(butan-2-ylamino)-1,1-bis(4-chlorophenyl)ethanol

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCC(C)NCC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O

>  <Isomeric SMILES>
CCC(C)NCC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O

>  <InChI Std. ID>
InChI=1S/C18H21Cl2NO/c1-3-13(2)21-12-18(22,14-4-8-16(19)9-5-14)15-6-10-17(20)11-7-15/h4-11,13,21-22H,3,12H2,1-2H3

>  <InChI Key>
BQRBPWDQFAYRAI-UHFFFAOYSA-N

