
 CHEMBL2048970

 49 50  0  0  0  0  0  0  0  0999 V2000
    2.2250    1.0438    1.2077 C   0  0  0  0  0
    3.3446    1.7924    0.6260 N   0  0  0  0  0
    4.6423    1.3146    1.1516 C   0  0  0  0  0
    4.9848   -0.1361    0.7675 C   0  0  0  0  0
    6.3794   -0.5121    1.2155 C   0  0  0  0  0
    7.4852   -0.2745    0.3863 C   0  0  0  0  0
    8.7699   -0.6219    0.8062 C   0  0  0  0  0
    8.9636   -1.2028    2.0573 C   0  0  0  0  0
    7.8709   -1.4301    2.8958 C   0  0  0  0  0
    6.5866   -1.0816    2.4779 C   0  0  0  0  0
    3.1464    3.2410    0.8881 C   0  0  0  0  0
    4.2029    4.1521    0.2436 C   0  0  0  0  0
    3.8982    5.5302    0.4837 O   0  0  0  0  0
    4.9703    6.3507    0.0067 C   0  0  0  0  0
    4.6291    7.8188    0.2317 C   0  0  0  0  0
    5.7758    8.7495   -0.1776 C   0  0  0  0  0
    6.1283    8.6931   -1.6451 C   0  0  0  0  0
    7.4168    8.3217   -2.0532 C   0  0  0  0  0
    7.7438    8.2691   -3.4113 C   0  0  0  0  0
    6.7880    8.5918   -4.3730 C   0  0  0  0  0
    5.5068    8.9693   -3.9779 C   0  0  0  0  0
    5.1793    9.0246   -2.6222 C   0  0  0  0  0
    2.2215    1.0946    2.3021 H   0  0  0  0  0
    2.2546   -0.0078    0.9077 H   0  0  0  0  0
    1.2674    1.4294    0.8435 H   0  0  0  0  0
    4.6857    1.4397    2.2403 H   0  0  0  0  0
    5.4483    1.9281    0.7335 H   0  0  0  0  0
    4.9087   -0.2660   -0.3204 H   0  0  0  0  0
    4.2733   -0.8410    1.2116 H   0  0  0  0  0
    7.3495    0.1794   -0.5932 H   0  0  0  0  0
    9.6216   -0.4413    0.1544 H   0  0  0  0  0
    9.9626   -1.4807    2.3809 H   0  0  0  0  0
    8.0222   -1.8803    3.8729 H   0  0  0  0  0
    5.7456   -1.2646    3.1437 H   0  0  0  0  0
    2.1687    3.5459    0.4895 H   0  0  0  0  0
    3.1038    3.4417    1.9675 H   0  0  0  0  0
    4.2379    3.9754   -0.8377 H   0  0  0  0  0
    5.1881    3.9503    0.6725 H   0  0  0  0  0
    5.1273    6.1497   -1.0580 H   0  0  0  0  0
    5.8858    6.0974    0.5567 H   0  0  0  0  0
    4.4033    7.9740    1.2944 H   0  0  0  0  0
    3.7047    8.0652   -0.3034 H   0  0  0  0  0
    6.6595    8.5121    0.4288 H   0  0  0  0  0
    5.5088    9.7831    0.0699 H   0  0  0  0  0
    8.1775    8.0660   -1.3198 H   0  0  0  0  0
    8.7453    7.9795   -3.7189 H   0  0  0  0  0
    7.0424    8.5514   -5.4291 H   0  0  0  0  0
    4.7605    9.2238   -4.7260 H   0  0  0  0  0
    4.1759    9.3272   -2.3340 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 11  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 48  1  0  0  0
 22 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2048970

>  <PubChem CID>
70688415

>  <Formula>
C20H27NO

>  <Molecular Weight>
297.442000

>  <IUPAC Name>
N-methyl-2-phenyl-N-[2-(3-phenylpropoxy)ethyl]ethanamine

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN(CCC1=CC=CC=C1)CCOCCCC2=CC=CC=C2

>  <Isomeric SMILES>
CN(CCC1=CC=CC=C1)CCOCCCC2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C20H27NO/c1-21(15-14-20-11-6-3-7-12-20)16-18-22-17-8-13-19-9-4-2-5-10-19/h2-7,9-12H,8,13-18H2,1H3

>  <InChI Key>
DOQCHWAEKICHLH-UHFFFAOYSA-N

