Mrv1572004221603452D          

  7  6  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
  4  1  1  0  0  0  0
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010717

> <DATABASE_NAME>
chemdb

> <SMILES>
CCNCC(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H13N/c1-4-7-5-6(2)3/h7H,2,4-5H2,1,3H3

> <INCHI_KEY>
AXTLFVLHXSDZOW-UHFFFAOYSA-N

> <FORMULA>
C6H13N

> <MOLECULAR_WEIGHT>
99.177

> <EXACT_MASS>
99.104799423

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
12.784307628365847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl(2-methylprop-2-en-1-yl)amine

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
1.1385405779999997

> <ALOGPS_LOGS>
-0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.954203460743347

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
32.8867

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.84e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl(2-methylprop-2-en-1-yl)amine

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-Propen-1-amine, N-ethyl-2-methyl-

> <CAS>
18328-90-0

> <SYNONYMS>
ethyl(2-methylprop-2-en-1-yl)amine; N-Ethyl-2-methyl-2-propen-1-amine; N-ethylmethacrylamine

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