Mrv1652306031606592D          

 17 16  0  0  0  0            999 V2000
   -0.9042    5.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071    5.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988    4.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    4.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2101    3.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296    3.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6522    2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883    4.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439    2.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8161    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5214    3.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    2.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6687    4.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9635    2.2569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6357    5.0959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409    3.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043511

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCN(CCCN)CCCN

> <INCHI_IDENTIFIER>
InChI=1S/C14H33N3/c1-2-3-4-5-6-7-12-17(13-8-10-15)14-9-11-16/h2-16H2,1H3

> <INCHI_KEY>
INAQHJUDGSEXDR-UHFFFAOYSA-N

> <FORMULA>
C14H33N3

> <MOLECULAR_WEIGHT>
243.439

> <EXACT_MASS>
243.267448075

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
33.08748149137082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis(3-aminopropyl)(octyl)amine

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
1.8182950009999996

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
10.428447244069474

> <JCHEM_POLAR_SURFACE_AREA>
55.28

> <JCHEM_REFRACTIVITY>
77.8961

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(3-aminopropyl)(octyl)amine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bis(3-aminopropyl)octylamine

> <CAS>
86423-37-2

$$$$