
 Phenethylamine

 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.5151   -0.0161    0.0505 C   0  0  0  0  0
   -0.8443    1.2046    0.0059 C   0  0  0  0  0
    0.5502    1.2345   -0.0492 C   0  0  0  0  0
    1.2860    0.0418   -0.0554 C   0  0  0  0  0
    0.6012   -1.1803   -0.0160 C   0  0  0  0  0
   -0.7927   -1.2082    0.0387 C   0  0  0  0  0
    2.7932    0.0702   -0.1346 C   0  0  0  0  0
    3.2850   -0.0023   -1.5836 C   0  0  0  0  0
    4.7462    0.0321   -1.6484 N   0  0  0  0  0
   -2.6010   -0.0390    0.0943 H   0  0  0  0  0
   -1.4071    2.1336    0.0143 H   0  0  0  0  0
    1.0591    2.1950   -0.0850 H   0  0  0  0  0
    1.1519   -2.1176   -0.0265 H   0  0  0  0  0
   -1.3156   -2.1607    0.0723 H   0  0  0  0  0
    3.2018   -0.7655    0.4490 H   0  0  0  0  0
    3.1648    0.9840    0.3482 H   0  0  0  0  0
    2.8809    0.8334   -2.1661 H   0  0  0  0  0
    2.9340   -0.9264   -2.0561 H   0  0  0  0  0
    5.0839    0.9174   -1.2720 H   0  0  0  0  0
    5.0369    0.0104   -2.6256 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 10  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  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>
Phenethylamine

>  <PubChem CID>
1001

>  <Formula>
C8H11N

>  <Molecular Weight>
121.183000

>  <IUPAC Name>
2-phenylethanamine

>  <XlogP>
1.400

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
C1=CC=C(C=C1)CCN

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCN

>  <InChI Std. ID>
InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2

>  <InChI Key>
BHHGXPLMPWCGHP-UHFFFAOYSA-N

