Mrv1572004221604352D          

 17 16  0  0  0  0            999 V2000
    1.8118    0.6039    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
   -2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    0.1914    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
    3.2408    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 13  1  1  0  0  0  0
 13 12  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  8  1  0  0  0  0
 15  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM013605

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H31N3O/c1-13(17)12-16(10-6-8-14(2)3)11-7-9-15(4)5/h13,17H,6-12H2,1-5H3

> <INCHI_KEY>
NWDRKFORNVPWLY-UHFFFAOYSA-N

> <FORMULA>
C13H31N3O

> <MOLECULAR_WEIGHT>
245.411

> <EXACT_MASS>
245.24671263

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
31.126430051028255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{bis[3-(dimethylamino)propyl]amino}propan-2-ol

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
0.07385100099999954

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.28774593766411

> <JCHEM_PKA_STRONGEST_BASIC>
10.390774432782484

> <JCHEM_POLAR_SURFACE_AREA>
29.950000000000003

> <JCHEM_REFRACTIVITY>
76.46820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{bis[3-(dimethylamino)propyl]amino}propan-2-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-Propanol, 1-[bis[3-(dimethylamino)propyl]amino]-

> <CAS>
67151-63-7

> <SYNONYMS>
1-[bis[3-(dimethylamino)propyl]amino]propan-2-ol; 1-{Bis[3-(dimethylamino)propyl]amino}propan-2-ol; 1-{bis[3-(dimethylamino)propyl]amino}propan-2-ol

$$$$