
 3600-87-1

 29 29  0  0  0  0  0  0  0  0999 V2000
    3.0999   -0.8819    0.9573 C   0  0  0  0  0
    2.6349    0.3517    0.4203 O   0  0  0  0  0
    3.5966    1.2645    0.0875 C   0  0  0  0  0
    3.1517    2.5842   -0.0095 C   0  0  0  0  0
    4.0351    3.6351   -0.3196 C   0  0  0  0  0
    5.3775    3.3267   -0.6041 C   0  0  0  0  0
    5.8193    2.0033   -0.5161 C   0  0  0  0  0
    4.9342    0.9762   -0.1705 C   0  0  0  0  0
    6.1860    4.3846   -0.9288 O   0  0  0  0  0
    7.3521    4.0841   -1.6871 C   0  0  0  0  0
    3.5368    5.0667   -0.3917 C   0  0  0  0  0
    3.0695    5.4399   -1.8160 C   0  0  0  0  0
    2.5957    6.8327   -1.8861 N   0  0  0  0  0
    2.4406    5.2646    0.5210 O   0  0  0  0  0
    2.2295   -1.4341    1.3248 H   0  0  0  0  0
    3.7729   -0.7175    1.8051 H   0  0  0  0  0
    3.5786   -1.4913    0.1851 H   0  0  0  0  0
    2.0982    2.7947    0.1733 H   0  0  0  0  0
    6.8561    1.7387   -0.7003 H   0  0  0  0  0
    5.3175   -0.0357   -0.1230 H   0  0  0  0  0
    7.7757    5.0312   -2.0337 H   0  0  0  0  0
    7.1106    3.4829   -2.5696 H   0  0  0  0  0
    8.1066    3.5905   -1.0664 H   0  0  0  0  0
    4.3229    5.7568   -0.0635 H   0  0  0  0  0
    2.2375    4.7888   -2.1108 H   0  0  0  0  0
    3.8770    5.3017   -2.5420 H   0  0  0  0  0
    1.9632    6.9693   -1.0920 H   0  0  0  0  0
    2.0295    6.9484   -2.7242 H   0  0  0  0  0
    2.7664    4.9718    1.3897 H   0  0  0  0  0
  1  2  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  1 17  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 18  1  0  0  0
  5  6  2  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 19  1  0  0  0
  8 20  1  0  0  0
  9 10  1  0  0  0
 10 21  1  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
 11 14  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 12 13  1  0  0  0
 12 25  1  0  0  0
 12 26  1  0  0  0
 13 27  1  0  0  0
 13 28  1  0  0  0
 14 29  1  0  0  0
M  END

>  <Chemical Name>
3600-87-1

>  <PubChem CID>
43260

>  <Formula>
C10H15NO3

>  <Molecular Weight>
197.234000

>  <IUPAC Name>
2-amino-1-(2,5-dimethoxyphenyl)ethanol

>  <XlogP>
0.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC(=C(C=C1)OC)C(CN)O

>  <Isomeric SMILES>
COC1=CC(=C(C=C1)OC)C(CN)O

>  <InChI Std. ID>
InChI=1S/C10H15NO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5,9,12H,6,11H2,1-2H3

>  <InChI Key>
VFRCNXKYZVQYLX-UHFFFAOYSA-N

