Mrv0541 10151420142D          

 16 16  0  0  0  0            999 V2000
    2.1434    3.7125    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
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    1.4289    2.4750    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
    0.0000    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
    0.0000   -0.0000    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   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
 10  2  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 14  3  1  4  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0934

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC(C)C1=CC(OC(O)=NC)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H19NO2/c1-4-6-10(2)11-7-5-8-12(9-11)16-13(15)14-3/h5,7-10H,4,6H2,1-3H3,(H,14,15)

> <INCHI_KEY>
LHTOXQCYXYXXEZ-UHFFFAOYSA-N

> <FORMULA>
C13H19NO2

> <MOLECULAR_WEIGHT>
221.2955

> <EXACT_MASS>
221.141578857

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.15451092291385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl-1-3-(pentan-2-yl)phenoxymethanimidic acid

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.070050804420254

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2961494901456625

> <JCHEM_PKA_STRONGEST_BASIC>
2.732074542983238

> <JCHEM_POLAR_SURFACE_AREA>
41.82000000000001

> <JCHEM_REFRACTIVITY>
64.67830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-1-3-(pentan-2-yl)phenoxymethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0934

> <NAME>
3-(1-Methylbutyl)phenyl N-methylcarbamate

> <CAS>
2282-34-0

> <SYNONYMS>
3-(1-Methylbutyl)phenyl methylcarbamate; 3-(1-Methylbutyl)phenyl N-methylcarbamic acid; 3-sec-Amylphenyl N-methylcarbamate; Bufencarb; BUX; Bux-ten; Carbamic acid, methyl-, m-(1-methylbutyl)phenyl ester; Carbamic acid, methyl-, m-(1-methylbutyl)phenyl ester (8ci); Caswell No. 454C; Chevron RE 5353; Compound 5353; m-(1-Methylbutyl)phenyl methylcarbamate; M-sec-amylphenyl n-methyl carbamate; Metalcamat; Metalkamate; Ortho RE-5353; Phenol, 3-(1-methylbutyl)-, methylcarbamate; Phenol, m-(1-methylbutyl)-, methylcarbamate; Phenol, m-sec-pentyl-, methylcarbamate

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

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