Mrv0541 05041402452D          

  7  6  0  0  0  0            999 V2000
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 N   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  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009281

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C)CCCN

> <INCHI_IDENTIFIER>
InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3

> <INCHI_KEY>
IUNMPGNGSSIWFP-UHFFFAOYSA-N

> <FORMULA>
C5H14N2

> <MOLECULAR_WEIGHT>
102.1781

> <EXACT_MASS>
102.115698458

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.97834249610145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-aminopropyl)dimethylamine

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-0.5468546039999999

> <ALOGPS_LOGS>
0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.294725712427653

> <JCHEM_POLAR_SURFACE_AREA>
29.259999999999998

> <JCHEM_REFRACTIVITY>
32.8033

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.83e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethylaminopropylamine

> <JCHEM_VEBER_RULE>
1

> <NAME>
N,N-Dimethyl-1,3-propanediamine

> <CAS>
109-55-7

> <SYNONYMS>
(3-aminopropyl)dimethylamine; 3-(Dimethylamino)propylamine; 3-aminopropyldimethylamine; Propane, 1-Amino-3-dimethylamino-

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