Mrv1652305261923562D          

 11 11  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003824

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC1=CC=CC(CC)=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4,11H2,1-2H3

> <INCHI_KEY>
FOYHNROGBXVLLX-UHFFFAOYSA-N

> <FORMULA>
C10H15N

> <MOLECULAR_WEIGHT>
149.2328

> <EXACT_MASS>
149.120449485

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.163404649202974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-diethylaniline

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
3.060299970666666

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.152620418348959

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
50.04280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-diethylaniline

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4868

> <NAME>
2,6-Diethylaniline

> <CAS>
579-66-8

> <SYNONYMS>
2,6-Diethyl aniline; 2,6-Diethyl-Aniline; 2,6-Diethyl-Benzamine; 2,6-Diethyl-Benzenamine; 2,6-Diethylbenzenamine, 9CI; 2-Amino-1,3-diethylbenzene

> <TYPES>
Organic Compound; Amine; Food Toxin; Metabolite; Animal Toxin; Natural Compound

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