Chem Nn Dimethyl 14 Phenylenediamine Oxalate 2 Ncc

Compound 132
  CheckMol                        TMF02:r0:m0
MF=C10H14N2O4 MW=226.23
 16 15  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841    0.7657   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681    0.0353   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723    2.2736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353    3.0276   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5563    3.0393   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0525   -0.6597   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0642    0.8482   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.7684   -1.4019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3601   -1.4019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7802    1.6021   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.3719    1.6021   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.7920    3.1100   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.3836    3.1100   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.0996    3.8640   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.1114    5.3719   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11 02  0  1  0  0
  8 12 01  0  1  0  0
 11 13 01  0  1  0  0
 12 14 02  0  1  0  0
 13 15 02  0  1  0  0
 15 16  1  0  0  0  0
 14 15 01  0  1  0  0
M  END

N,N-Dimethyl-1,4-Phenylenediamine Oxalate

₹ 0.00 0.00

Chemical Name - N,N-Dimethyl-1,4-Phenylenediamine Oxalate
Mol Weight - 136.197
Smiles - CN(C)c(cc1)ccc1N.OC(C(O)=O)=O
InChI - KBIWNQVZKHSHTI-UHFFFAOYSA-N
InChIKey - InChI=1S/C8H12N2.C2H2O4/c1-10(2)8-5-3-7(9)4-6-8;3-1(4)2(5)6/h3-6H,9H2,1-2H3;(H,3,4)(H,5,6)

Property Name	Property Value
Mol Name	N,N-Dimethyl-1,4-Phenylenediamine Oxalate
Molweight	136.197
Monoisotopic Mass	136.100048
Clogp	0.8787
Clogs	-1.728
H Acceptors	2
H Donors	1
Total Surface Area	116.6
Relative Psa	0.16141
Polar Surface Area	29.26
Druglikeness	0.29456
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	low
Shape Index	0.7
Molecular Flexibility	0.32586
Molecular Complexity	0.55452
Fragments	2
Non H Atoms	10
Non Ch Atoms	2
Electronegative Atoms	2
Rotatable Bonds	1
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	2
Symmetric Atoms	3
Amines	2
Aromatic Amines	2
Smiles	CN(C)c(cc1)ccc1N.OC(C(O)=O)=O
InChIKey	InChI=1S/C8H12N2.C2H2O4/c1-10(2)8-5-3-7(9)4-6-8;3-1(4)2(5)6/h3-6H,9H2,1-2H3;(H,3,4)(H,5,6)
InChI	KBIWNQVZKHSHTI-UHFFFAOYSA-N

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N,N-Dimethyl-1,4-Phenylenediamine Oxalate