Mrv1572004251606252D          

 14 13  0  0  0  0            999 V2000
    7.2552   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009628

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)NCCCC(C)CNC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H28N2/c1-10(2)13-8-6-7-12(5)9-14-11(3)4/h10-14H,6-9H2,1-5H3

> <INCHI_KEY>
JPJUNWVJXUAVAC-UHFFFAOYSA-N

> <FORMULA>
C12H28N2

> <MOLECULAR_WEIGHT>
200.37

> <EXACT_MASS>
200.22524891

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
26.873699187452395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{4-methyl-5-[(propan-2-yl)amino]pentyl}(propan-2-yl)amine

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
2.376347973333333

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.077499085024963

> <JCHEM_POLAR_SURFACE_AREA>
24.06

> <JCHEM_REFRACTIVITY>
64.3352

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl[5-(isopropylamino)-4-methylpentyl]amine

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,5-Pentanediamine, 2-methyl-N,N'-bis(1-methylethyl)-

> <CAS>
121255-03-6

$$$$