Mrv1652306031608162D          

 19 20  0  0  0  0            999 V2000
   -7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11  1  1  0  0  0  0
 12  4  2  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  5  2  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18 11  2  0  0  0  0
 19 11  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044462

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OC1CCC(CC1)NCC1=CC=CC=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O2/c1-11(18)19-14-8-6-13(7-9-14)17-10-12-4-2-3-5-15(12)16/h2-5,13-14,17H,6-10,16H2,1H3

> <INCHI_KEY>
VPLIJSLZFWAYSJ-UHFFFAOYSA-N

> <FORMULA>
C15H22N2O2

> <MOLECULAR_WEIGHT>
262.353

> <EXACT_MASS>
262.168127956

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.01393777123144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(2-aminophenyl)methyl]amino}cyclohexyl acetate

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.5563461066666668

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.573655230771243

> <JCHEM_POLAR_SURFACE_AREA>
64.35

> <JCHEM_REFRACTIVITY>
75.8416

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(2-aminophenyl)methyl]amino}cyclohexyl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-[[(2-aminophenyl)methyl]amino]cyclohexyl acetate

> <CAS>
93839-71-5

$$$$