4771
  -OEChem-05072416092D

 26 26  0     0  0  0  0  0  0999 V2000
    4.5981    1.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    2.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    2.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    2.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    1.7460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    0.0140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -0.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    0.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4771

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
112

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAQAAAADIiBGAAyAIBAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAkRGAIAAgkAAIiAcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-1-phenyl-propan-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-1-phenyl-2-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-1-phenylpropan-2-amine

> <PUBCHEM_IUPAC_NAME>
2-methyl-1-phenylpropan-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-1-phenyl-propan-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1,1-dimethyl-2-phenyl-ethyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
DHHVAGZRUROJKS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.9

> <PUBCHEM_EXACT_MASS>
149.120449483

> <PUBCHEM_MOLECULAR_FORMULA>
C10H15N

> <PUBCHEM_MOLECULAR_WEIGHT>
149.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(CC1=CC=CC=C1)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(CC1=CC=CC=C1)N

> <PUBCHEM_CACTVS_TPSA>
26

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
149.120449483

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
10  11  8
6  7  8
6  8  8
7  9  8
8  10  8
9  11  8

$$$$