
 N-Methyldopamine hydrochloride

 27 26  0  0  0  0  0  0  0  0999 V2000
    1.5927   -0.0646    1.1587 C   0  0  0  0  0
    2.9408    0.2070    0.6583 N   0  0  0  0  0
    3.2018    1.6499    0.6240 C   0  0  0  0  0
    4.6257    1.9135    0.1186 C   0  0  0  0  0
    4.9473    3.3889    0.0930 C   0  0  0  0  0
    4.2168    4.2621   -0.7315 C   0  0  0  0  0
    4.5189    5.6329   -0.7584 C   0  0  0  0  0
    5.5569    6.1349    0.0381 C   0  0  0  0  0
    6.2896    5.2646    0.8587 C   0  0  0  0  0
    5.9874    3.9004    0.8857 C   0  0  0  0  0
    5.8460    7.4527    0.0093 O   0  0  0  0  0
    3.8161    6.4716   -1.5482 O   0  0  0  0  0
    0.9353   -1.4050   -2.3474 Cl  0  0  0  0  0
    1.4230   -1.1615    1.1813 H   0  0  0  0  0
    0.8257    0.3973    0.4985 H   0  0  0  0  0
    1.4776    0.3234    2.1935 H   0  0  0  0  0
    3.0132   -0.1791   -0.3123 H   0  0  0  0  0
    3.1061    2.0707    1.6502 H   0  0  0  0  0
    2.4633    2.1515   -0.0404 H   0  0  0  0  0
    4.7454    1.5023   -0.9071 H   0  0  0  0  0
    5.3344    1.3764    0.7870 H   0  0  0  0  0
    3.4171    3.8793   -1.3530 H   0  0  0  0  0
    7.0938    5.6454    1.4754 H   0  0  0  0  0
    6.5644    3.2438    1.5249 H   0  0  0  0  0
    6.5576    7.8302    0.5460 H   0  0  0  0  0
    3.0925    6.1574   -2.1091 H   0  0  0  0  0
    1.2580   -2.2268   -1.2925 H   0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  4 21  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 23  1  0  0  0
 10 24  1  0  0  0
 11 25  1  0  0  0
 12 26  1  0  0  0
 13 27  1  0  0  0
M  END

>  <Chemical Name>
N-Methyldopamine hydrochloride

>  <PubChem CID>
86470

>  <Formula>
C9H14ClNO2

>  <Molecular Weight>
203.666000

>  <IUPAC Name>
4-[2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CNCCC1=CC(=C(C=C1)O)O.Cl

>  <Isomeric SMILES>
CNCCC1=CC(=C(C=C1)O)O.Cl

>  <InChI Std. ID>
InChI=1S/C9H13NO2.ClH/c1-10-5-4-7-2-3-8(11)9(12)6-7;/h2-3,6,10-12H,4-5H2,1H3;1H

>  <InChI Key>
JCDRZCWRRLKLTB-UHFFFAOYSA-N

