Home SDF/Mol File 4-Methyldiphenylamine

SDF/Mol File of 4-Methyldiphenylamine (C13H13N)

Identification of 4-Methyldiphenylamine Chemical Compound

2D chemical structure image of 4-Methyldiphenylamine
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.

Ball-and-stick model of 4-Methyldiphenylamine
Ball-and-stick model of 4-Methyldiphenylamine

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:

    • 4-Methyldiphenylamine
    • 620-84-8
    • 4-methyl-N-phenylaniline
    • Benzenamine, 4-methyl-N-phenyl-
    • N-Phenyl-p-toluidine
    • 4-methyl-N-phenyl-aniline
    • 4-METHYL-N-PHENYLBENZAMINE
    • (4-methylphenyl)phenylamine
    • AE-641/05536041
    • W-105050
    • Phenyl-p-tolylamine
    • Phenyl-p-tolyl-amine
    • N-Pnenyl-4-methylaniline
    • HMS2337O21
    • N-(4-methylphenyl)-N-phenylamine
    • MFCD00092921
    • M1173
    • X4106
    • M-4117
    • M22700
    • A833571
    • C-07140
    • I01-5968

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

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Source: Mol-Instincts Chemical Database, Predicted on Quantum.
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