SDF/Mol File of N-METHYLANILINE (C7H9N)
Identification of N-METHYLANILINE Chemical Compound
Chemical Formula | C7H9N |
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Molecular Weight | 107.15306 g/mol |
IUPAC Name | N-methylaniline |
SMILES String | CNc1ccccc1 |
InChI | InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 |
InChIKey | AFBPFSWMIHJQDM-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of N-METHYLANILINE 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 N-METHYLANILINE 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.
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- CAS #: 64-17-5
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying N-METHYLANILINE Molecule
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Chemical structure of N-METHYLANILINE
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of N-METHYLANILINE is available in chemical structure page of N-METHYLANILINE, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of N-METHYLANILINE
The molecular weight of N-METHYLANILINE is available in molecular weight page of N-METHYLANILINE, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of N-METHYLANILINE
The chemical formula of N-METHYLANILINE is given in chemical formula page of N-METHYLANILINE, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of N-METHYLANILINE
An alternative way of expressing structural information in text format is InChI. The full standard InChI of N-METHYLANILINE is:
InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3
It can provide a standard way to encode the molecular information of N-METHYLANILINE 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 N-METHYLANILINE is:
InChIKey=AFBPFSWMIHJQDM-UHFFFAOYSA-N
The InChIKey may allow easier web searches for N-METHYLANILINE, but it needs to be linked to the full InChI to get back to the original structure of the N-METHYLANILINE since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of N-METHYLANILINE
The N-METHYLANILINE compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of N-METHYLANILINE including the registry numbers are listed below, if available:
- EN300-19055
- BBV-38790046
- AR-1H7383
- Methaniline
- 1MR
- Z1258948213
- F2190-0405
- J-523671
- J-000182
- I01-7676
- M-5962
- M0147
- N-Methylaniline, purum, >=98.0% (GC)
- CAS-100-61-8
- N-Methylaniline [UN2294] [Poison]
- UN 2294
- N-Methylaniline [UN2294] [Poison]
- MFCD00008283
- ANW-75367
- N-Methylaniline, analytical standard
- HMS3039I05
- N-Methylaniline, 98% 100g
- 2739-12-0 (hydrochloride)
- TH45GK410O
- methylaniline(non-specificname)
- BIDD:GT0230
- BIDD:ER0250
- N-Methylaniline, >=99%
- N-Methyl-N-phenylamine #
- Benzenenamine, N-methyl-
- N-Methylaniline, 98%
- ANILINE,N-METHYL
- N-methyl-phenyl-amine
- (methylamino) benzene
- N-Methylanilinium ion
- N-Methyl-phenylamine
- N-methyl-benzenamine
- N-methyl phenylamine
- methyl-phenyl amine
- methyl(phenyl)amine
- N-methyl-aniline
- Methylbenzeneamine
- N-Methylanlne
- N-Methlaniline
- N-metylaniline
- methylamiine
- N-Methyl-N-phenylamine
- methyl-phenyl-amine
- Benzeneamine, N-methyl-
- Monomethyl aniline
- Aniline, N-methyl-
- N-Methylphenylamine
- Anilinomethane
- N-Phenylmethylamine
- (Methylamino)benzene
- N-Methylaminobenzene
- Methylphenylamine
- N-Monomethylaniline
- N-Methylbenzenamine
- Benzenamine, N-methyl-
- N-Methyl aniline
- Methylaniline
- Monomethylaniline
- 100-61-8
N-METHYLANILINE Identification Summary Frequently Asked Questions (FAQs)
What’s the N-METHYLANILINE formula? |
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C7H9N |
How many atoms and what elements are included in the N-METHYLANILINE molecule? |
17 atom(s) - 9 Hydrogen atom(s), 7 Carbon atom(s), and 1 Nitrogen atom(s) |
How many chemical bonds and what kind of bonds are in the N-METHYLANILINE structure? |
17 bond(s) - 8 non-H bond(s), 6 multiple bond(s), 1 rotatable bond(s), 6 aromatic bond(s), 1 six-membered ring(s), and 1 secondary amine(s) (aromatic) |
What’s the N-METHYLANILINE’s molar mass? |
107.15306 g/mol |
What’s the SMILES structure of N-METHYLANILINE? |
CNc1ccccc1 |
What’s the InChI code of N-METHYLANILINE? |
InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 |
What’s the InChIKey format of N-METHYLANILINE? |
AFBPFSWMIHJQDM-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).