Mrv1652305261923512D          

  9  9  0  0  0  0            999 V2000
    0.2425    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425   -0.5569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258    0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820   -0.5569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735   -0.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214    0.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995   -1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048    1.2198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000898

> <DATABASE_NAME>
bmdb

> <SMILES>
CN1C=NC(CCN)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3

> <INCHI_KEY>
FHQDWPCFSJMNCT-UHFFFAOYSA-N

> <FORMULA>
C6H11N3

> <MOLECULAR_WEIGHT>
125.1716

> <EXACT_MASS>
125.095297367

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.241604820217898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1-methyl-1H-imidazol-4-yl)ethan-1-amine

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-0.47729507866666643

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.57278986154642

> <JCHEM_POLAR_SURFACE_AREA>
43.84

> <JCHEM_REFRACTIVITY>
36.56009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylhistamine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000898

> <GENERIC_NAME>
1-Methylhistamine

> <SYNONYMS>
1-Methyl-1H-imidazole-4-ethanamine; 1-methyl-4-(2-aminoethyl)imidazole; 1-Methyl-4-(b-aminoethyl)imidazole; 1-Methyl-4-(beta-aminoethyl)imidazole; 1-Methyl-4-histamine; 1-Methylhistamine; 2-(1-methyl-1H-imidazol-4-yl)ethanamine; 2-(1-Methyl-1H-imidazol-4-yl)ethylamine; 4-(2-aminoethyl)-1-methyl-Imidazole; 4-(2-Aminoethyl)-1-methylimidazole; H137; methylhistamine; N( 1)-Methylhistamine; N(T)-methylhistamine; N-methylhistamine; N-tele-Methylhistamine; N-Telle-methylhistamine; N1-Methylhistamine; NT-methylhistamine; Ntau-Methylhistamine; Tele-methylhistamine

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