169886
  -OEChem-05142403462D

 37 37  0     1  0  0  0  0  0999 V2000
    2.8660    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    1.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    2.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -1.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 22  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
169886

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
198

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADCzBmAYyBoBABACAAiBCAAACCAAgIAAAiIAGCIgMJiKEsRuAMCAk0BEIqAfw0PEOQQABAAAIAACCAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,5-dimethoxy-4-methyl-phenyl)butan-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2,5-dimethoxy-4-methylphenyl)-2-butanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,5-dimethoxy-4-methylphenyl)butan-2-amine

> <PUBCHEM_IUPAC_NAME>
1-(2,5-dimethoxy-4-methylphenyl)butan-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2,5-dimethoxy-4-methyl-phenyl)butan-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2,5-dimethoxy-4-methyl-benzyl)propylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H21NO2/c1-5-11(14)7-10-8-12(15-3)9(2)6-13(10)16-4/h6,8,11H,5,7,14H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
MLYCFWZIAJAIGW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
223.157228913

> <PUBCHEM_MOLECULAR_FORMULA>
C13H21NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
223.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CC1=C(C=C(C(=C1)OC)C)OC)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CC1=C(C=C(C(=C1)OC)C)OC)N

> <PUBCHEM_CACTVS_TPSA>
44.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
223.157228913

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
12  13  8
4  3  3
6  8  8
6  9  8
8  13  8
9  11  8

$$$$