Mrv1572004221605532D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019560

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C)CCCN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3

> <INCHI_KEY>
DMQSHEKGGUOYJS-UHFFFAOYSA-N

> <FORMULA>
C7H18N2

> <MOLECULAR_WEIGHT>
130.235

> <EXACT_MASS>
130.146998588

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
16.939704434624808

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-(dimethylamino)propyl]dimethylamine

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
0.26877372700000013

> <ALOGPS_LOGS>
0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.999184118604914

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
42.87260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-(dimethylamino)propyl]dimethylamine

> <JCHEM_VEBER_RULE>
1

> <NAME>
N,N,N',N'-Tetramethyl-1,3-propanediamine

> <CAS>
110-95-2

> <SYNONYMS>
N,N,N',N'-tetramethyltrimethylenediamine; [3-(dimethylamino)propyl]dimethylamine

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