
 CHEMBL61207

 43 44  0  0  0  0  0  0  0  0999 V2000
    1.0600   -1.0470    2.8135 C   0  0  0  0  0
    1.8897   -0.5502    1.7697 O   0  0  0  0  0
    1.8727    0.8043    1.5635 C   0  0  0  0  0
    0.8364    1.6459    1.9711 C   0  0  0  0  0
    0.9082    3.0209    1.7248 C   0  0  0  0  0
    2.0027    3.5765    1.0505 C   0  0  0  0  0
    3.0320    2.7273    0.6309 C   0  0  0  0  0
    2.9758    1.3405    0.8759 C   0  0  0  0  0
    4.1179    0.4561    0.4132 C   0  0  0  0  0
    3.7427   -0.4119   -0.7969 C   0  0  0  0  0
    4.8848   -1.2397   -1.2079 N   0  0  0  0  0
    4.5376   -2.0541   -2.3773 C   0  0  0  0  0
    5.6760   -2.9040   -2.9040 C   0  0  0  0  0
    5.3970   -3.8622   -3.8907 C   0  0  0  0  0
    6.4167   -4.6431   -4.4452 C   0  0  0  0  0
    7.7332   -4.5198   -3.9993 C   0  0  0  0  0
    8.0258   -3.5242   -3.0656 C   0  0  0  0  0
    7.0103   -2.7344   -2.5130 C   0  0  0  0  0
    8.7657   -5.2076   -4.6469 N   0  0  0  0  0
    2.0013    4.9346    0.8736 O   0  0  0  0  0
    2.8806    5.4637   -0.1099 C   0  0  0  0  0
   -0.5396    4.1006    2.3244 Br  0  0  0  0  0
    1.2296   -0.5049    3.7502 H   0  0  0  0  0
    1.3287   -2.0942    2.9812 H   0  0  0  0  0
    0.0052   -1.0163    2.5234 H   0  0  0  0  0
   -0.0401    1.2528    2.4748 H   0  0  0  0  0
    3.9063    3.1248    0.1237 H   0  0  0  0  0
    4.4433   -0.1711    1.2534 H   0  0  0  0  0
    4.9849    1.0800    0.1578 H   0  0  0  0  0
    3.4383    0.2406   -1.6248 H   0  0  0  0  0
    2.8893   -1.0564   -0.5566 H   0  0  0  0  0
    5.1307   -1.8692   -0.4437 H   0  0  0  0  0
    4.2097   -1.4013   -3.1955 H   0  0  0  0  0
    3.7075   -2.7223   -2.1138 H   0  0  0  0  0
    4.3797   -3.9912   -4.2552 H   0  0  0  0  0
    6.1719   -5.3462   -5.2363 H   0  0  0  0  0
    9.0538   -3.3449   -2.7625 H   0  0  0  0  0
    7.2814   -1.9677   -1.7909 H   0  0  0  0  0
    9.6040   -5.3059   -4.0819 H   0  0  0  0  0
    8.4734   -6.0894   -5.0566 H   0  0  0  0  0
    2.6380    6.5233   -0.2369 H   0  0  0  0  0
    2.7379    4.9706   -1.0772 H   0  0  0  0  0
    3.9225    5.3990    0.2187 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
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6 20  1  0  0  0
  7  8  2  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 16  2  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 18 38  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL61207

>  <PubChem CID>
9998906

>  <Formula>
C17H21BrN2O2

>  <Molecular Weight>
365.271000

>  <IUPAC Name>
4-[[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]methyl]aniline

>  <XlogP>
3.500

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC(=C(C=C1CCNCC2=CC=C(C=C2)N)OC)Br

>  <Isomeric SMILES>
COC1=CC(=C(C=C1CCNCC2=CC=C(C=C2)N)OC)Br

>  <InChI Std. ID>
InChI=1S/C17H21BrN2O2/c1-21-16-10-15(18)17(22-2)9-13(16)7-8-20-11-12-3-5-14(19)6-4-12/h3-6,9-10,20H,7-8,11,19H2,1-2H3

>  <InChI Key>
APPULWQRPHJFSV-UHFFFAOYSA-N

