Mrv1652309112101122D          

 15 15  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    1.4289   -0.0000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   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  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11  8  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM060446

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC1=CC(C)=C(C=C1)N=CNO

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O/c1-3-4-5-11-6-7-12(10(2)8-11)13-9-14-15/h6-9,15H,3-5H2,1-2H3,(H,13,14)

> <INCHI_KEY>
LYNOGBKNFIHKLE-UHFFFAOYSA-N

> <FORMULA>
C12H18N2O

> <MOLECULAR_WEIGHT>
206.289

> <EXACT_MASS>
206.141913208

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.593313464052503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-(4-butyl-2-methylphenyl)-N-hydroxymethanimidamide

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.462138578333333

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.98126757026757

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.383172138570078

> <JCHEM_PKA_STRONGEST_BASIC>
7.930515429337187

> <JCHEM_POLAR_SURFACE_AREA>
44.620000000000005

> <JCHEM_REFRACTIVITY>
74.9859

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-(4-butyl-2-methylphenyl)-N-hydroxymethanimidamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-hydroxy-N'-(4-butyl-2-methylphenyl)formamidine

> <CAS>
339068-25-6

> <SYNONYMS>
C433446; CHEMBL267865; HET 0016; HET-0016; HET0016; Methanimidamide, N'-(4-butyl-2-methylphenyl)-N-hydroxy-; Methanimidamide, N-(4-butyl-2-methylphenyl)-N'-hydroxy-; Methanimidamide,N-(4-butyl-2-methylphenyl)-N'-hydroxy-; N'-(4-Butyl-2-methylphenyl)-N-hydroxyimidoformamide; N'-(4-butyl-2-methylphenyl)-N-hydroxymethanimidamide; N-(4-Butyl-2-methyl-phenyl)-N'-hydroxy-formamidine; N-(4-butyl-2-methylphenyl)-N''-hydroxyimidoformamide; N-(4-butyl-2-methylphenyl)-N'-hydroxy-methanimidamide; N-(4-butyl-2-methylphenyl)-N'-hydroxyimidoformamide; N-(4-butyl-2-methylphenyl)-N'-hydroxyiminoformamide; N-hydroxy-N'-(4-butyl-2-methylphenyl)formamidine; N-Hydroxy-N?-(4-butyl-2-methylphenyl)formamidine

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