Mrv1652306031607482D          

 24 24  0  0  0  0            999 V2000
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 17  5  1  0  0  0  0
 17  7  1  0  0  0  0
 17 15  1  0  0  0  0
 18  6  1  0  0  0  0
 18  8  1  0  0  0  0
 18 16  1  0  0  0  0
 19  9  1  0  0  0  0
 19 15  1  0  0  0  0
 20 10  1  0  0  0  0
 20 16  1  0  0  0  0
 21 11  2  0  0  0  0
 21 12  1  0  0  0  0
 22 13  2  0  0  0  0
 22 14  1  0  0  0  0
 23 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 20  1  0  0  0  0
 24 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044155

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)CC(CC)NC1=CC=C(NC(CC)CC(C)CC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H40N2/c1-7-17(5)15-19(9-3)23-21-11-13-22(14-12-21)24-20(10-4)16-18(6)8-2/h11-14,17-20,23-24H,7-10,15-16H2,1-6H3

> <INCHI_KEY>
JUHXTONDLXIGGK-UHFFFAOYSA-N

> <FORMULA>
C22H40N2

> <MOLECULAR_WEIGHT>
332.576

> <EXACT_MASS>
332.319149296

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
43.43228408612516

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N1,N4-bis(5-methylheptan-3-yl)benzene-1,4-diamine

> <ALOGPS_LOGP>
7.47

> <JCHEM_LOGP>
6.907970462

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.1862661949320215

> <JCHEM_POLAR_SURFACE_AREA>
24.06

> <JCHEM_REFRACTIVITY>
110.37759999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N1,N4-bis(5-methylheptan-3-yl)benzene-1,4-diamine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Elastozone 31

> <CAS>
139-60-6

$$$$