Mrv1572004221603462D          

 14 14  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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   -0.4125    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
   -0.0000    3.3000    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
    0.0000    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    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 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  4  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012820

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N/c1-5-12(6-2)14-13-8-7-10(3)11(4)9-13/h7-9,12,14H,5-6H2,1-4H3

> <INCHI_KEY>
ZOTRFGNOTDLOAU-UHFFFAOYSA-N

> <FORMULA>
C13H21N

> <MOLECULAR_WEIGHT>
191.318

> <EXACT_MASS>
191.16739968

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
24.261035415101567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dimethyl-N-(pentan-3-yl)aniline

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
4.291294491333334

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.634881142119385

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
64.54960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dimethyl-N-(pentan-3-yl)aniline

> <JCHEM_VEBER_RULE>
1

> <NAME>
Benzenamine, N-(1-ethylpropyl)-4,5-dimethyl-

> <CAS>
56038-89-2

> <SYNONYMS>
3,4-dimethyl-N-(pentan-3-yl)aniline; N-(1-Ethylpropyl)-3,4-xylidine

$$$$