SDF/Mol File of 3-(3,5-DIMETHYL-4-ETHOXYPHENYL)ANILINE (C16H19NO)
Identification of 3-(3,5-DIMETHYL-4-ETHOXYPHENYL)ANILINE Chemical Compound
| Chemical Formula | C16H19NO |
|---|---|
| Molecular Weight | 241.32816 g/mol |
| IUPAC Name | 3-(4-ethoxy-3,5-dimethylphenyl)aniline |
| SMILES String | CCOc1c(C)cc(cc1C)c2cccc(N)c2 |
| InChI | InChI=1S/C16H19NO/c1-4-18-16-11(2)8-14(9-12(16)3)13-6-5-7-15(17)10-13/h5-10H,4,17H2,1-3H3 |
| InChIKey | OUHDFRUQYIMXTP-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 3-(3,5-DIMETHYL-4-ETHOXYPHENYL)ANILINE 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 3-(3,5-DIMETHYL-4-ETHOXYPHENYL)ANILINE 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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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 3-(3,5-DIMETHYL-4-ETHOXYPHENYL)ANILINE Molecule
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Chemical structure of 3-(3,5-DIMETHYL-4-ETHOXYPHENYL)ANILINE
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 3-(3,5-DIMETHYL-4-ETHOXYPHENYL)ANILINE is available in chemical structure page of 3-(3,5-DIMETHYL-4-ETHOXYPHENYL)ANILINE, 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 3-(3,5-DIMETHYL-4-ETHOXYPHENYL)ANILINE
The molecular weight of 3-(3,5-DIMETHYL-4-ETHOXYPHENYL)ANILINE is available in molecular weight page of 3-(3,5-DIMETHYL-4-ETHOXYPHENYL)ANILINE, 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 3-(3,5-DIMETHYL-4-ETHOXYPHENYL)ANILINE
The chemical formula of 3-(3,5-DIMETHYL-4-ETHOXYPHENYL)ANILINE is given in chemical formula page of 3-(3,5-DIMETHYL-4-ETHOXYPHENYL)ANILINE, 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 3-(3,5-DIMETHYL-4-ETHOXYPHENYL)ANILINE
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 3-(3,5-DIMETHYL-4-ETHOXYPHENYL)ANILINE is:
InChI=1S/C16H19NO/c1-4-18-16-11(2)8-14(9-12(16)3)13-6-5-7-15(17)10-13/h5-10H,4,17H2,1-3H3
It can provide a standard way to encode the molecular information of 3-(3,5-DIMETHYL-4-ETHOXYPHENYL)ANILINE 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 3-(3,5-DIMETHYL-4-ETHOXYPHENYL)ANILINE is:
InChIKey=OUHDFRUQYIMXTP-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 3-(3,5-DIMETHYL-4-ETHOXYPHENYL)ANILINE, but it needs to be linked to the full InChI to get back to the original structure of the 3-(3,5-DIMETHYL-4-ETHOXYPHENYL)ANILINE since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 3-(3,5-DIMETHYL-4-ETHOXYPHENYL)ANILINE
The 3-(3,5-DIMETHYL-4-ETHOXYPHENYL)ANILINE compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 3-(3,5-DIMETHYL-4-ETHOXYPHENYL)ANILINE including the registry numbers are listed below, if available:
- I14-25187
- 4'-Ethoxy-3',5'-dimethyl[1,1'-biphenyl]-3-amine
- Z7987
- MFCD12913929
- ANW-17204
- 4'-Ethoxy-3',5'-dimethyl-[1,1'-biphenyl]-3-amine
- 3-(3,5-DIMETHYL-4-ETHOXYPHENYL)ANILINE
- 1187386-08-8
3-(3,5-DIMETHYL-4-ETHOXYPHENYL)ANILINE Identification Summary Frequently Asked Questions (FAQs)
| What’s the 3-(3,5-DIMETHYL-4-ETHOXYPHENYL)ANILINE formula? |
|---|
| C16H19NO |
| How many atoms and what elements are included in the 3-(3,5-DIMETHYL-4-ETHOXYPHENYL)ANILINE molecule? |
| 37 atom(s) - 19 Hydrogen atom(s), 16 Carbon atom(s), 1 Nitrogen atom(s), and 1 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the 3-(3,5-DIMETHYL-4-ETHOXYPHENYL)ANILINE structure? |
| 38 bond(s) - 19 non-H bond(s), 12 multiple bond(s), 3 rotatable bond(s), 12 aromatic bond(s), 2 six-membered ring(s), 1 primary amine(s) (aromatic), and 1 ether(s) (aromatic) |
| What’s the 3-(3,5-DIMETHYL-4-ETHOXYPHENYL)ANILINE’s molar mass? |
| 241.32816 g/mol |
| What’s the SMILES structure of 3-(3,5-DIMETHYL-4-ETHOXYPHENYL)ANILINE? |
| CCOc1c(C)cc(cc1C)c2cccc(N)c2 |
| What’s the InChI code of 3-(3,5-DIMETHYL-4-ETHOXYPHENYL)ANILINE? |
| InChI=1S/C16H19NO/c1-4-18-16-11(2)8-14(9-12(16)3)13-6-5-7-15(17)10-13/h5-10H,4,17H2,1-3H3 |
| What’s the InChIKey format of 3-(3,5-DIMETHYL-4-ETHOXYPHENYL)ANILINE? |
| OUHDFRUQYIMXTP-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).