Mrv1572004191602372D          

  7  6  0  0  0  0            999 V2000
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 O   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  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009242

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C)CCCO

> <INCHI_IDENTIFIER>
InChI=1S/C5H13NO/c1-6(2)4-3-5-7/h7H,3-5H2,1-2H3

> <INCHI_KEY>
PYSGFFTXMUWEOT-UHFFFAOYSA-N

> <FORMULA>
C5H13NO

> <MOLECULAR_WEIGHT>
103.165

> <EXACT_MASS>
103.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
12.528983007667382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(dimethylamino)propan-1-ol

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
-0.4399728073333332

> <ALOGPS_LOGS>
1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.93340639752773

> <JCHEM_PKA_STRONGEST_BASIC>
9.157870831942732

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
31.145799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-propanol, 3-(dimethylamino)-

> <JCHEM_VEBER_RULE>
1

> <NAME>
N,N-Dimethylaminoisopropanol

> <CAS>
108-16-7

> <SYNONYMS>
1-(dimethylamino)propan-2-ol; 3-dimethylaminopropan-1-ol; Dimepranol

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