Mrv1652305261923562D          
 
  9  9  0  0  0  0            999 V2000
   14.3903   -9.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3903  -10.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1071  -10.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8198  -10.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8198   -9.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1071   -8.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6754   -8.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1081   -8.0787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5352   -8.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  1  2  2  0  0  0  0
  6  8  1  0  0  0  0
  2  3  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4218

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC=CC(C)=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3

> <INCHI_KEY>
UFFBMTHBGFGIHF-UHFFFAOYSA-N

> <FORMULA>
C8H11N

> <MOLECULAR_WEIGHT>
121.1796

> <EXACT_MASS>
121.089149357

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.324038130244016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dimethylaniline

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
2.1711626406666666

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.310516263500829

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
40.8408

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethylaniline

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4218

> <NAME>
2,6-Dimethylaniline

> <CAS>
87-62-7

> <SYNONYMS>
1-amino-2,6-Dimethylbenzene; 2,6-Dimethylbenzenamine; 2,6-Dimethylphenylamine; 2,6-DMA; 2,6-Xylidine; 2,6-Xylylamine; 2-amino-1,3-Dimethylbenzene; 2-amino-1,3-Xylene; 2-amino-m-Xylene; O-Xylidine; Vic-m-xylidine

> <TYPES>
Organic Compound; Amine; Drug; Metabolite; Cigarette Toxin; Synthetic Compound

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