Mrv1572004191602392D          

  7  6  0  0  0  0            999 V2000
   -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
    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
   -1.9520    1.1270    0.0000 N   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
    2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009345

> <DATABASE_NAME>
chemdb

> <SMILES>
NCCNCCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H12N2O/c5-1-2-6-3-4-7/h6-7H,1-5H2

> <INCHI_KEY>
LHIJANUOQQMGNT-UHFFFAOYSA-N

> <FORMULA>
C4H12N2O

> <MOLECULAR_WEIGHT>
104.153

> <EXACT_MASS>
104.094963014

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
11.96555072116313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-aminoethyl)amino]ethan-1-ol

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-1.679964292333333

> <ALOGPS_LOGS>
0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.602136685545418

> <JCHEM_PKA_STRONGEST_BASIC>
9.696885405005984

> <JCHEM_POLAR_SURFACE_AREA>
58.28

> <JCHEM_REFRACTIVITY>
28.9355

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminoethylethanolamine

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-(2-Aminoethylamino)ethanol

> <CAS>
111-41-1

> <SYNONYMS>
9-Octadecenoic acid (9Z)-, reaction products with 2-[(2-aminoethyl)amino]ethanol; Ethanol, 2-((2-aminoethyl)amino)-; Fatty acids, tall-oil, reaction products with 2-[(2-aminoethyl)amino]ethanol; N-(Hydroxyethyl)ethylenediamine; Octadecanoic acid, reaction products with 2-[(2-aminoethyl)amino]ethanol

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