Mrv1533004241509312D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 N   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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009288

> <DATABASE_NAME>
chemdb

> <SMILES>
CNCCN

> <INCHI_IDENTIFIER>
InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3

> <INCHI_KEY>
KFIGICHILYTCJF-UHFFFAOYSA-N

> <FORMULA>
C3H10N2

> <MOLECULAR_WEIGHT>
74.127

> <EXACT_MASS>
74.08439833

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
9.090876923840405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethyl)(methyl)amine

> <ALOGPS_LOGP>
-1.34

> <JCHEM_LOGP>
-0.989862280333333

> <ALOGPS_LOGS>
0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.083700520299024

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
22.6432

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.58e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-ethanediamine, N-methyl-

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,2-Ethanediamine, N1-methyl-

> <CAS>
109-81-9

$$$$