Mrv1572004191603092D          

 21 20  0  0  0  0            999 V2000
   -0.9845    8.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883    8.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    7.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612    7.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    7.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    7.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7061    6.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5070    6.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790    6.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    6.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6256    5.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2824    7.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1977    5.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5112    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    5.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    5.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4816    6.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9985    5.2831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3121    8.0573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2528    6.0758    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
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011081

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCN(CCCN)CCCN

> <INCHI_IDENTIFIER>
InChI=1S/C18H41N3/c1-2-3-4-5-6-7-8-9-10-11-16-21(17-12-14-19)18-13-15-20/h2-20H2,1H3

> <INCHI_KEY>
NYNKJVPRTLBJNQ-UHFFFAOYSA-N

> <FORMULA>
C18H41N3

> <MOLECULAR_WEIGHT>
299.547

> <EXACT_MASS>
299.330048332

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
41.671637873134685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
3.5965696609999998

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
10.88920643821439

> <JCHEM_POLAR_SURFACE_AREA>
55.28

> <JCHEM_REFRACTIVITY>
96.30009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.33e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,3-Propanediamine, N1-(3-aminopropyl)-N1-dodecyl-

> <CAS>
2372-82-9

> <SYNONYMS>
N-(3-aminopropyl)-N-dodecylpropane-1,3-diamine

> <TYPES>
Pesticide

$$$$