
 3-iodothyronamine

 32 33  0  0  0  0  0  0  0  0999 V2000
    2.0485   -0.3198    3.8074 C   0  0  0  0  0
    2.7102   -0.4599    2.5852 C   0  0  0  0  0
    2.1158    0.0130    1.4089 C   0  0  0  0  0
    0.8896    0.6770    1.4674 C   0  0  0  0  0
    0.2324    0.8247    2.6897 C   0  0  0  0  0
    0.8115    0.3155    3.8477 C   0  0  0  0  0
    0.1279    0.4650    5.0168 O   0  0  0  0  0
    2.6928   -0.0859    0.1604 O   0  0  0  0  0
    3.4646   -1.1946   -0.1080 C   0  0  0  0  0
    4.7488   -1.0329   -0.6370 C   0  0  0  0  0
    5.5403   -2.1550   -0.9050 C   0  0  0  0  0
    5.0485   -3.4465   -0.6621 C   0  0  0  0  0
    3.7460   -3.6017   -0.1732 C   0  0  0  0  0
    2.9528   -2.4836    0.0867 C   0  0  0  0  0
    5.9310   -4.6520   -0.8837 C   0  0  0  0  0
    6.7610   -4.9688    0.3668 C   0  0  0  0  0
    7.6134   -6.1363    0.1578 N   0  0  0  0  0
    5.5564    0.8580   -1.0225 I   0  0  0  0  0
    2.5134   -0.7057    4.7088 H   0  0  0  0  0
    3.6852   -0.9384    2.5640 H   0  0  0  0  0
    0.4413    1.0741    0.5608 H   0  0  0  0  0
   -0.7259    1.3328    2.7386 H   0  0  0  0  0
    0.6395    0.0516    5.7313 H   0  0  0  0  0
    6.5485   -2.0331   -1.2976 H   0  0  0  0  0
    3.3404   -4.5938    0.0124 H   0  0  0  0  0
    1.9387   -2.6210    0.4553 H   0  0  0  0  0
    6.5895   -4.4694   -1.7432 H   0  0  0  0  0
    5.3086   -5.5146   -1.1567 H   0  0  0  0  0
    6.1029   -5.1535    1.2236 H   0  0  0  0  0
    7.3936   -4.1121    0.6249 H   0  0  0  0  0
    7.0356   -6.9594   -0.0078 H   0  0  0  0  0
    8.1372   -6.3253    1.0115 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 22  1  0  0  0
  6  7  1  0  0  0
  7 23  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 18  1  0  0  0
 11 12  2  0  0  0
 11 24  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 25  1  0  0  0
 14 26  1  0  0  0
 15 16  1  0  0  0
 15 27  1  0  0  0
 15 28  1  0  0  0
 16 17  1  0  0  0
 16 29  1  0  0  0
 16 30  1  0  0  0
 17 31  1  0  0  0
 17 32  1  0  0  0
M  END

>  <Chemical Name>
3-iodothyronamine

>  <PubChem CID>
9950514

>  <Formula>
C14H14INO2

>  <Molecular Weight>
355.175000

>  <IUPAC Name>
4-[4-(2-aminoethyl)-2-iodophenoxy]phenol

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC(=CC=C1O)OC2=C(C=C(C=C2)CCN)I

>  <Isomeric SMILES>
C1=CC(=CC=C1O)OC2=C(C=C(C=C2)CCN)I

>  <InChI Std. ID>
InChI=1S/C14H14INO2/c15-13-9-10(7-8-16)1-6-14(13)18-12-4-2-11(17)3-5-12/h1-6,9,17H,7-8,16H2

>  <InChI Key>
XIINYOJWNGOUPF-UHFFFAOYSA-N

