SDF/Mol File 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 |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 4-Methyldiphenylamine is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of 4-Methyldiphenylamine molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
chemical table area
Search Another SDF·MOL File
Enter another compound to search for SDF·MOL file:
Input example for Ethanol:
- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Deep Data Application Examples
Our Deep Data encompasses property data, spectral data, quantum chemical data, and molecular descriptor data for a wide range of chemical compounds. It features more than 2,100 high-quality datasets per single chemical compound, totaling over 8 billion datasets for 4.1+ million chemical compounds. Below are some application examples that may interest you:
- Thermophysical Property Datafile (IK-Cape File) for Process Simulators, e.g., Aspen Plus
- Free Radicals Thermodynamic Data for Oxidation, Combustion, and Thermal Cracking Kinetics
- Quantum Tools for IR Spectra Interpretation
- Instant Access to Molecular Orbitals
- Faster Quantum Calculations with Pre-Computed Results
- Chemical Big Data for Artificial Intelligence (AI) Developments
- Quantum Descriptors for QSAR·QSPR Modeling
- Deep Data Application Overview
Additional Information for Identifying 4-Methyldiphenylamine Molecule
-
Chemical structure of 4-Methyldiphenylamine
By visualizing the structure data file (SDF/MOL File) above, 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 and the chemical bonds that hold the atoms together.
-
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 masses of each constituent element multiplied by the number of atoms of that element.
-
Chemical formula of 4-Methyldiphenylamine
The chemical formula of 4-Methyldiphenylamine is given in chemical formula page of 4-Methyldiphenylamine, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
-
InChI (IUPAC International Chemical Identifier) information of 4-Methyldiphenylamine
An alternative way of expressing structural information in text format 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.
-
Other names (synonyms) or registry numbers of 4-Methyldiphenylamine
The 4-Methyldiphenylamine compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 4-Methyldiphenylamine including the registry numbers are listed 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 4-Methyldiphenylamine formula? |
---|
C13H13N |
How many atoms and what elements are included in the 4-Methyldiphenylamine molecule? |
27 atom(s) - 13 Hydrogen atom(s), 13 Carbon atom(s), and 1 Nitrogen atom(s) |
How many chemical bonds and what kind of bonds are 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 4-Methyldiphenylamine’s molar mass? |
183.24902 g/mol |
What’s the SMILES structure of 4-Methyldiphenylamine? |
Cc2ccc(Nc1ccccc1)cc2 |
What’s the InChI code 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 format of 4-Methyldiphenylamine? |
AGHYMXKKEXDUTA-UHFFFAOYSA-N |
52
The contents of this page can freely be shared if cited as follows:
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).