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Molecule
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
Identifiers
CAS Registry Number
3102-70-3
SMILES
Cc1cc(C)c(N)c(C)c1N
InChI Key
ZVDSMYGTJDFNHN-UHFFFAOYSA-N
InChI
InChI=1S/C9H14N2/c1-5-4-6(2)9(11)7(3)8(5)10/h4H,10-11H2,1-3H3
Names and Synonyms
- 2,4,6-Trimethyl-1,3-Phenylenediamine Synonym
- 1,3-Benzenediamine, 2,4,6-trimethyl- Synonym
- 2,4-Mesitylenediamine Synonym
- 2,4,6-Trimethyl-1,3-benzenediamine Synonym
- 2,4,6-Trimethyl-m-phenylenediamine Synonym
- 1,3,5-Trimethyl-2,6-benzenediamine Synonym
- 2,4,6-Trimethyl-1,3-phenylenediamine Synonym
- NSC 10392 Synonym
- 1,3-Diamino-2,4,6-trimethylbenzene Synonym
- 2,4-Diaminomesitylene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.22 g/mol | CAS Common Chemistry |
| 150.225 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 |
| 1.7763 | RDKit | |
| 1.72 | chempirical lib | |
| Molar Refractivity | 49.47780000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 150.115698448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 150.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14N2.
