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2,4,6-Trimethyl-1,3-Phenylenediamine
CAS: 3102-70-3 | C9H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3102-70-3
Molecular Formula:
C9H14N2
Molecular Mass:
150.22 g/mol
Names and Synonyms:
2,4,6-Trimethyl-1,3-Phenylenediamine
1,3-Benzenediamine, 2,4,6-trimethyl-
2,4-Mesitylenediamine
2,4,6-Trimethyl-1,3-benzenediamine
2,4,6-Trimethyl-m-phenylenediamine
1,3,5-Trimethyl-2,6-benzenediamine
2,4,6-Trimethyl-1,3-phenylenediamine
NSC 10392
1,3-Diamino-2,4,6-trimethylbenzene
2,4-Diaminomesitylene
Identifiers:
SMILES:
Cc1cc(C)c(N)c(C)c1N
InChI:
InChI=1S/C9H14N2/c1-5-4-6(2)9(11)7(3)8(5)10/h4H,10-11H2,1-3H3
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 | 150.22 g/mol | CAS Common Chemistry |
| 150.225 g/mol | RDKit | |
| 150.115698448 g/mol | RDKit | |
| Canonical SMILES | NC1=C(C=C(C(N)=C1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N2/c1-5-4-6(2)9(11)7(3)8(5)10/h4H,10-11H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZVDSMYGTJDFNHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4,6-Trimethyl-1,3-phenylenediamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 1.77626 | RDKit |
| Molar Refractivity | 49.47780000000001 | RDKit |
