Formula of 4-Methyldiphenylamine (C13H13N)
Identification of 4-Methyldiphenylamine Chemical Compound
| Chemical Formula | C13H13N |
|---|---|
| Molecular Weight | 183.24902 g/mol |
| IUPAC Name | 4-methyl-N-phenylaniline |
| SMILES String | Cc2ccc(Nc1ccccc1)cc2 |
| InChI | InChI=1S/C13H13N/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12/h2-10,14H,1H3 |
| InChIKey | AGHYMXKKEXDUTA-UHFFFAOYSA-N |
Chemical Formula Description
The 4-Methyldiphenylamine molecule contains a total of 27 atom(s). There are 13 Hydrogen atom(s), 13 Carbon atom(s), and 1 Nitrogen atom(s). A chemical formula of 4-Methyldiphenylamine can therefore be written as:
C13H13N
The chemical formula of 4-Methyldiphenylamine shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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Additional Information for Identifying 4-Methyldiphenylamine Molecule
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Structure Data File (SDF/MOL File) of 4-Methyldiphenylamine
The structure data file (SDF/MOL File) of 4-Methyldiphenylamine is available for download in the SDF page of 4-Methyldiphenylamine providing the information about the atoms, bonds, connectivity and coordinates of 4-Methyldiphenylamine, which is not completely available in the chemical formula representation. The 4-Methyldiphenylamine structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of 4-Methyldiphenylamine
The chemical structure image of 4-Methyldiphenylamine is available in chemical structure page of 4-Methyldiphenylamine, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of 4-Methyldiphenylamine and the chemical bonds that hold the atoms together.
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Molecular weight of 4-Methyldiphenylamine
The molecular weight of 4-Methyldiphenylamine is available in molecular weight page of 4-Methyldiphenylamine, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of 4-Methyldiphenylamine.
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InChI (IUPAC International Chemical Identifier) information of 4-Methyldiphenylamine
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of 4-Methyldiphenylamine is:
InChI=1S/C13H13N/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12/h2-10,14H,1H3
It can provide a standard way to encode the molecular information of 4-Methyldiphenylamine to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of 4-Methyldiphenylamine is:
InChIKey=AGHYMXKKEXDUTA-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 4-Methyldiphenylamine, but it needs to be linked to the full InChI to get back to the original structure of the 4-Methyldiphenylamine since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 4-Methyldiphenylamine
The 4-Methyldiphenylamine compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 4-Methyldiphenylamine including the registry numbers is given below, if available:
- I01-5968
- C-07140
- A833571
- M22700
- M-4117
- X4106
- M1173
- MFCD00092921
- N-(4-methylphenyl)-N-phenylamine
- HMS2337O21
- N-Pnenyl-4-methylaniline
- Phenyl-p-tolyl-amine
- Phenyl-p-tolylamine
- W-105050
- AE-641/05536041
- (4-methylphenyl)phenylamine
- 4-METHYL-N-PHENYLBENZAMINE
- 4-methyl-N-phenyl-aniline
- N-Phenyl-p-toluidine
- Benzenamine, 4-methyl-N-phenyl-
- 620-84-8
- 4-Methyldiphenylamine
4-Methyldiphenylamine Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of 4-Methyldiphenylamine? |
|---|
| C13H13N |
| How many atoms and what are they in the 4-Methyldiphenylamine structure? |
| 27 atom(s) - 13 Hydrogen atom(s), 13 Carbon atom(s), and 1 Nitrogen atom(s) |
| How many chemical bonds and what are they in the 4-Methyldiphenylamine structure? |
| 28 bond(s) - 15 non-H bond(s), 12 multiple bond(s), 2 rotatable bond(s), 12 aromatic bond(s), 2 six-membered ring(s), and 1 secondary amine(s) (aromatic) |
| What’s the molecular weight of 4-Methyldiphenylamine? |
| 183.24902 g/mol |
| What’s the SMILES string of 4-Methyldiphenylamine? |
| Cc2ccc(Nc1ccccc1)cc2 |
| What’s the InChI of 4-Methyldiphenylamine? |
| InChI=1S/C13H13N/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12/h2-10,14H,1H3 |
| What’s the InChIKey of 4-Methyldiphenylamine? |
| AGHYMXKKEXDUTA-UHFFFAOYSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).