Mrv1652306031608142D          

 19 20  0  0  0  0            999 V2000
    3.5724   -0.4125    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
    4.2868   -0.8250    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
    5.0013   -0.4125    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
   10.0026   -3.3000    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   -2.0625    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
   10.0026   -0.8250    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
    7.1447   -0.8250    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
   10.0026   -1.6500    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
    8.5737   -0.8250    0.0000 C   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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 12 11  2  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  2  0  0  0  0
 16 11  1  0  0  0  0
 17 10  2  0  0  0  0
 17 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 18 13  2  0  0  0  0
 19 14  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044439

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC(CC)CNC1=CC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H25N/c1-3-5-8-15(4-2)14-19-18-12-11-16-9-6-7-10-17(16)13-18/h6-7,9-13,15,19H,3-5,8,14H2,1-2H3

> <INCHI_KEY>
PEIBVKBWHHZYQC-UHFFFAOYSA-N

> <FORMULA>
C18H25N

> <MOLECULAR_WEIGHT>
255.405

> <EXACT_MASS>
255.198699809

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
32.713963537780906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-ethylhexyl)naphthalen-2-amine

> <ALOGPS_LOGP>
6.75

> <JCHEM_LOGP>
5.458078536

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.917342372593826

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
84.8502

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.12e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-ethylhexyl)naphthalen-2-amine

> <JCHEM_VEBER_RULE>
1

> <NAME>
N-(2-ethylhexyl)naphthalen-2-amine

> <CAS>
56358-17-9

$$$$