Mrv1572004251605362D          

 13 12  0  0  0  0            999 V2000
    2.4454    1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.4934    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
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009033

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCN(CCCC)CCCN

> <INCHI_IDENTIFIER>
InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3

> <INCHI_KEY>
KYCGURZGBKFEQB-UHFFFAOYSA-N

> <FORMULA>
C11H26N2

> <MOLECULAR_WEIGHT>
186.343

> <EXACT_MASS>
186.209598845

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
25.243283255326297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-aminopropyl)dibutylamine

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.100943425333333

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.853310216913465

> <JCHEM_POLAR_SURFACE_AREA>
29.259999999999998

> <JCHEM_REFRACTIVITY>
60.55050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-aminopropyl)dibutylamine

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-(Dibutylamino)propylamine

> <CAS>
102-83-0

$$$$