72777
  -OEChem-06181322592D

 31 31  0     1  0  0  0  0  0999 V2000
    2.0000    0.3450    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3450    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3342    2.2700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    0.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72777

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
187

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAIQAAAADCrBGCQywINAAACAAiRCQACCAAAhBwAAiIAIZogIICLBk5GEIAhgkABIyAcQgIAOCAAAAAKBAAAQAAAABQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2-aminopropyl)-3,5-dichloro-N,N-dimethyl-aniline

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2-aminopropyl)-3,5-dichloro-N,N-dimethylaniline

> <PUBCHEM_IUPAC_NAME>
4-(2-aminopropyl)-3,5-dichloro-N,N-dimethylaniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-azanylpropyl)-3,5-bis(chloranyl)-N,N-dimethyl-aniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(2-aminopropyl)-3,5-dichloro-phenyl]-dimethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16Cl2N2/c1-7(14)4-9-10(12)5-8(15(2)3)6-11(9)13/h5-7H,4,14H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
DWBMENXBKOCHLV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
246.069054

> <PUBCHEM_MOLECULAR_FORMULA>
C11H16Cl2N2

> <PUBCHEM_MOLECULAR_WEIGHT>
247.16414

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC1=C(C=C(C=C1Cl)N(C)C)Cl)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC1=C(C=C(C=C1Cl)N(C)C)Cl)N

> <PUBCHEM_CACTVS_TPSA>
29.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.069054

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
10  13  8
6  18  3
7  10  8
7  9  8
8  12  8
8  13  8
9  12  8

$$$$