Mrv1718007031817562D          

 17 18  0  0  0  0            999 V2000
   -1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  1  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
  1 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14195

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)NC1=CC=C(NC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3

> <INCHI_KEY>
OUBMGJOQLXMSNT-UHFFFAOYSA-N

> <FORMULA>
C15H18N2

> <MOLECULAR_WEIGHT>
226.323

> <EXACT_MASS>
226.146998588

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.885128183116507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N1-phenyl-N4-(propan-2-yl)benzene-1,4-diamine

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
3.6593326979999996

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.416684718615284

> <JCHEM_POLAR_SURFACE_AREA>
24.06

> <JCHEM_REFRACTIVITY>
73.90540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
IPPD

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB14195

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
4-(Isopropylamino)diphenylamine

> <SYNONYMS>
1,4-Benzenediamine, N-(1-methylethyl)-N'-phenyl-; 4-Anilino-N-isopropylaniline; Cyzone; IPPD; N-Fenyl-N'-isopropyl-p-fenylendiamin; N-Isopropyl-N'-phenyl-1,4-phenylenediamine; N-Isopropyl-N'-phenyl-p-phenylenediamine; Nonox ZA; p-Phenylenediamine, N-isopropyl-N'-phenyl

> <PRODUCTS>
T.R.U.E. Test Thin-Layer Rapid Use Patch Test

$$$$