
 4-[(3-bromobenzyl)amino]benzoic acid

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.4600    1.3991   -2.2332 C   0  0  0  0  0
    2.0428    0.6380   -1.2190 C   0  0  0  0  0
    2.8137    1.2499   -0.2184 C   0  0  0  0  0
    3.0113    2.6378   -0.2653 C   0  0  0  0  0
    2.4257    3.3925   -1.2830 C   0  0  0  0  0
    1.6483    2.7802   -2.2642 C   0  0  0  0  0
    2.6872    5.2644   -1.3289 Br  0  0  0  0  0
    3.4217    0.4169    0.8849 C   0  0  0  0  0
    4.5603   -0.3318    0.3590 N   0  0  0  0  0
    5.2920   -1.0835    1.2936 C   0  0  0  0  0
    6.6893   -1.1350    1.1913 C   0  0  0  0  0
    7.4520   -1.8852    2.0928 C   0  0  0  0  0
    6.8236   -2.6288    3.0942 C   0  0  0  0  0
    5.4283   -2.6329    3.1725 C   0  0  0  0  0
    4.6750   -1.8733    2.2708 C   0  0  0  0  0
    7.6642   -3.3984    4.0430 C   0  0  0  0  0
    8.8791   -3.4557    4.0294 O   0  0  0  0  0
    6.9465   -4.0514    4.9718 O   0  0  0  0  0
    0.8599    0.9136   -2.9987 H   0  0  0  0  0
    1.8982   -0.4413   -1.2075 H   0  0  0  0  0
    3.6149    3.1286    0.4945 H   0  0  0  0  0
    1.1889    3.3664   -3.0552 H   0  0  0  0  0
    2.6426   -0.2480    1.2749 H   0  0  0  0  0
    3.7425    1.0676    1.7085 H   0  0  0  0  0
    5.1638    0.2690   -0.1974 H   0  0  0  0  0
    7.2041   -0.5737    0.4145 H   0  0  0  0  0
    8.5361   -1.8860    2.0068 H   0  0  0  0  0
    4.9141   -3.2283    3.9222 H   0  0  0  0  0
    3.5923   -1.9291    2.3377 H   0  0  0  0  0
    7.6241   -4.4946    5.5230 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 22  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  9 10  1  0  0  0
  9 25  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 12 13  2  0  0  0
 12 27  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 28  1  0  0  0
 15 29  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 30  1  0  0  0
M  END

>  <Chemical Name>
4-[(3-bromobenzyl)amino]benzoic acid

>  <PubChem CID>
834064

>  <Formula>
C14H12BrNO2

>  <Molecular Weight>
306.159000

>  <IUPAC Name>
4-[(3-bromophenyl)methylamino]benzoic acid

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC(=CC(=C1)Br)CNC2=CC=C(C=C2)C(=O)O

>  <Isomeric SMILES>
C1=CC(=CC(=C1)Br)CNC2=CC=C(C=C2)C(=O)O

>  <InChI Std. ID>
InChI=1S/C14H12BrNO2/c15-12-3-1-2-10(8-12)9-16-13-6-4-11(5-7-13)14(17)18/h1-8,16H,9H2,(H,17,18)

>  <InChI Key>
AXQVARVJGFLCSX-UHFFFAOYSA-N

