
 4-Methylhistamine

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.1361   -1.1822   -0.3372 C   0  0  0  0  0
    2.5002   -0.6384   -0.1571 C   0  0  0  0  0
    2.9793    0.6561   -0.0679 C   0  0  0  0  0
    4.3433    0.6497    0.1179 N   0  0  0  0  0
    4.6915   -0.6149    0.1340 C   0  0  0  0  0
    3.6115   -1.4327   -0.0268 N   0  0  0  0  0
    2.2356    1.9463   -0.1364 C   0  0  0  0  0
    1.7870    2.4176    1.2494 C   0  0  0  0  0
    1.0440    3.6799    1.1802 N   0  0  0  0  0
    0.5720   -0.5849   -1.0603 H   0  0  0  0  0
    0.5954   -1.1700    0.6144 H   0  0  0  0  0
    1.1618   -2.2139   -0.7028 H   0  0  0  0  0
    5.6967   -0.9945    0.2578 H   0  0  0  0  0
    3.6339   -2.4427   -0.0454 H   0  0  0  0  0
    1.3654    1.8352   -0.7951 H   0  0  0  0  0
    2.8811    2.7052   -0.5964 H   0  0  0  0  0
    2.6564    2.5497    1.9043 H   0  0  0  0  0
    1.1451    1.6604    1.7143 H   0  0  0  0  0
    1.6540    4.4030    0.7983 H   0  0  0  0  0
    0.8164    3.9792    2.1279 H   0  0  0  0  0
  1  2  1  0  0  0
  1 10  1  0  0  0
  1 11  1  0  0  0
  1 12  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 13  1  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  8 18  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
M  END

>  <Chemical Name>
4-Methylhistamine

>  <PubChem CID>
37463

>  <Formula>
C6H11N3

>  <Molecular Weight>
125.175000

>  <IUPAC Name>
2-(5-methyl-1H-imidazol-4-yl)ethanamine

>  <XlogP>
-0.200

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=C(N=CN1)CCN

>  <Isomeric SMILES>
CC1=C(N=CN1)CCN

>  <InChI Std. ID>
InChI=1S/C6H11N3/c1-5-6(2-3-7)9-4-8-5/h4H,2-3,7H2,1H3,(H,8,9)

>  <InChI Key>
UGYXPZQILZRKJJ-UHFFFAOYSA-N

