Mrv1572004251605482D          

 12 11  0  0  0  0            999 V2000
   -2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -0.1105    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
   -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
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009159

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCOCC(O)CN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H21NO2/c1-4-5-6-12-8-9(11)7-10(2)3/h9,11H,4-8H2,1-3H3

> <INCHI_KEY>
SDWZQKKODUFTEY-UHFFFAOYSA-N

> <FORMULA>
C9H21NO2

> <MOLECULAR_WEIGHT>
175.272

> <EXACT_MASS>
175.15722892

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
21.46655802747342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-butoxy-2-hydroxypropyl)dimethylamine

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
0.8367580299999999

> <ALOGPS_LOGS>
0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.09942310132583

> <JCHEM_PKA_STRONGEST_BASIC>
8.899404471041882

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
50.867700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-butoxy-2-hydroxypropyl)dimethylamine

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-Propanol, 1-butoxy-3-(dimethylamino)-

> <CAS>
105996-38-1

$$$$