Mrv1652306031609302D          

 20 19  0  0  0  0            999 V2000
   16.6835   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9690   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5401   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2546   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9690   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  8  1  0  0  0  0
 16 10  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  3  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045615

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CCCCCCCCOCCCNCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C17H34N2O/c1-17(2)11-7-5-3-4-6-8-15-20-16-10-14-19-13-9-12-18/h17,19H,3-11,13-16H2,1-2H3

> <INCHI_KEY>
JWIXWVDMADJVJP-UHFFFAOYSA-N

> <FORMULA>
C17H34N2O

> <MOLECULAR_WEIGHT>
282.472

> <EXACT_MASS>
282.267113723

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.79695150933948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({3-[(9-methyldecyl)oxy]propyl}amino)propanenitrile

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
3.8713807713333335

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.992700188744644

> <JCHEM_POLAR_SURFACE_AREA>
45.05

> <JCHEM_REFRACTIVITY>
86.3938

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({3-[(9-methyldecyl)oxy]propyl}amino)propanenitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-[3-(decylalkyl-(branched)oxy)propylamino]propiononitrile

> <CAS>
72162-47-1

$$$$