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N1,N1-Dimethyl-1,4-Benzenediamine Ethanedioate (2:1)
CAS: 62778-12-5 | C10H14N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
62778-12-5
Molecular Formula:
C10H14N2O4
Molecular Mass:
226.23 g/mol
Names and Synonyms:
N1,N1-Dimethyl-1,4-Benzenediamine Ethanedioate (2:1)
1,4-Benzenediamine, N1,N1-dimethyl-, ethanedioate (2:1)
1,4-Benzenediamine, N,N-dimethyl-, ethanedioate (2:1)
N1,N1-Dimethyl-1,4-benzenediamine ethanedioate (2:1)
Identifiers:
SMILES:
CN(C)c1ccc(N)cc1.O=C(O)C(=O)O
InChI:
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.23 g/mol | CAS Common Chemistry |
| 226.23199999999997 g/mol | RDKit | |
| 226.095356928 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=O)O.NC1=CC=C(C=C1)N(C)C | CAS Common Chemistry |
| InChI | 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) | CAS Common Chemistry |
| InChI Key | InChIKey=KBIWNQVZKHSHTI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N1,N1-Dimethyl-1,4-benzenediamine ethanedioate (2:1) | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 103.86 Ų | RDKit |
| LogP | 0.49039999999999967 | RDKit |
| Molar Refractivity | 60.45300000000001 | RDKit |
