Mrv0541 02241205002D          

 15 15  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   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
   -1.4289    0.8250    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
    0.7145    2.0625    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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0922

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC=C(N(C)C)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2O2/c1-8-7-9(15-11(14)12-2)5-6-10(8)13(3)4/h5-7H,1-4H3,(H,12,14)

> <INCHI_KEY>
IMIDOCRTMDIQIJ-UHFFFAOYSA-N

> <FORMULA>
C11H16N2O2

> <MOLECULAR_WEIGHT>
208.2569

> <EXACT_MASS>
208.121177766

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.163044525329404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(dimethylamino)-3-methylphenyl N-methylcarbamate

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
2.0921025703333327

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.772525106034504

> <JCHEM_PKA_STRONGEST_BASIC>
4.567856623378666

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
60.233599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminocarb

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0922

> <NAME>
Aminocarb

> <CAS>
2032-59-9

> <SYNONYMS>
(4-Dimethylamino-3-methyl-phenyl)N-methyl-carbamate; (4-Dimethylamino-3-methylphenyl) N-methylcarbamate; 3-Methyl-4-(Dimethylamino)phenyl methylcarbamate; 3-Methyl-4-dimethylaminophenyl methylcarbamate; 4-(Dimethylamino)-3-cresyl methylcarbamate; 4-(Dimethylamino)-3-methylphenol methyl carbamate; 4-(Dimethylamino)-3-methylphenol methyl carbamate (ester); 4-(Dimethylamino)-3-methylphenol methylcarbamate (ester); 4-(Dimethylamino)-3-methylphenyl methylcarbamate; 4-(dimethylamino)-3-methylphenyl N-methylcarbamate; 4-(Dimethylamino)-3-tolyl methylcarbamate; 4-(Dimethylamino)-m-tolyl methylcarbamate; 4-Dimethylamine m-cresyl methylcarbamate; 4-Dimethylamino- m-cresyl methylcarbamate; 4-Dimethylamino-3-cresyl methylcarbamate; 4-Dimethylamino-3-methylphenyl methylcarbamate; Aminocarbe; Carbamic acid, methyl-, 4-(dimethylamino)-m-tolyl ester; Carbamic acid, methyl-, 4-dimethylamino-m-tolyl ester; Caswell No. 360; m-Cresol, 4-(dimethylamino)-, methylcarbamate; m-Cresol, 4-(dimethylamino)-, methylcarbamate (ester); Matacil; Matacil 180D; Methylcarbamic acid 4-(dimethylamino)-m-tolyl ester; Mitacil; N-Methylcarbamate de 4-dimethylamino 3-methyl phenyle; Phenol, 4-(dimethylamino)-3-methyl-, methylcarbamate

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Carbamate; Synthetic Compound

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