SDF/Mol File of 1,3-Dioxan-5-amine, 5-methyl- (C5H11NO2)
Identification of 1,3-Dioxan-5-amine, 5-methyl- Chemical Compound
| Chemical Formula | C5H11NO2 |
|---|---|
| Molecular Weight | 117.14634 g/mol |
| IUPAC Name | 5-methyl-1,3-dioxan-5-amine |
| SMILES String | CC1(N)COCOC1 |
| InChI | InChI=1S/C5H11NO2/c1-5(6)2-7-4-8-3-5/h2-4,6H2,1H3 |
| InChIKey | BLJQEUCOPSNBPV-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 1,3-Dioxan-5-amine, 5-methyl- 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 1,3-Dioxan-5-amine, 5-methyl- 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 1,3-Dioxan-5-amine, 5-methyl- Molecule
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Chemical structure of 1,3-Dioxan-5-amine, 5-methyl-
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 1,3-Dioxan-5-amine, 5-methyl- is available in chemical structure page of 1,3-Dioxan-5-amine, 5-methyl-, 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 1,3-Dioxan-5-amine, 5-methyl-
The molecular weight of 1,3-Dioxan-5-amine, 5-methyl- is available in molecular weight page of 1,3-Dioxan-5-amine, 5-methyl-, 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 1,3-Dioxan-5-amine, 5-methyl-
The chemical formula of 1,3-Dioxan-5-amine, 5-methyl- is given in chemical formula page of 1,3-Dioxan-5-amine, 5-methyl-, 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 1,3-Dioxan-5-amine, 5-methyl-
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 1,3-Dioxan-5-amine, 5-methyl- is:
InChI=1S/C5H11NO2/c1-5(6)2-7-4-8-3-5/h2-4,6H2,1H3
It can provide a standard way to encode the molecular information of 1,3-Dioxan-5-amine, 5-methyl- 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 1,3-Dioxan-5-amine, 5-methyl- is:
InChIKey=BLJQEUCOPSNBPV-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 1,3-Dioxan-5-amine, 5-methyl-, but it needs to be linked to the full InChI to get back to the original structure of the 1,3-Dioxan-5-amine, 5-methyl- since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 1,3-Dioxan-5-amine, 5-methyl-
The 1,3-Dioxan-5-amine, 5-methyl- compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 1,3-Dioxan-5-amine, 5-methyl- including the registry numbers are listed below, if available:
- 5-methyl-[1,3]dioxan-5-ylamine
- 27959-70-2
- 1,3-Dioxan-5-amine, 5-methyl-
1,3-Dioxan-5-amine, 5-methyl- Identification Summary Frequently Asked Questions (FAQs)
| What’s the 1,3-Dioxan-5-amine, 5-methyl- formula? |
|---|
| C5H11NO2 |
| How many atoms and what elements are included in the 1,3-Dioxan-5-amine, 5-methyl- molecule? |
| 19 atom(s) - 11 Hydrogen atom(s), 5 Carbon atom(s), 1 Nitrogen atom(s), and 2 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the 1,3-Dioxan-5-amine, 5-methyl- structure? |
| 19 bond(s) - 8 non-H bond(s), 1 six-membered ring(s), 1 primary amine(s) (aliphatic), and 2 ether(s) (aliphatic) |
| What’s the 1,3-Dioxan-5-amine, 5-methyl-’s molar mass? |
| 117.14634 g/mol |
| What’s the SMILES structure of 1,3-Dioxan-5-amine, 5-methyl-? |
| CC1(N)COCOC1 |
| What’s the InChI code of 1,3-Dioxan-5-amine, 5-methyl-? |
| InChI=1S/C5H11NO2/c1-5(6)2-7-4-8-3-5/h2-4,6H2,1H3 |
| What’s the InChIKey format of 1,3-Dioxan-5-amine, 5-methyl-? |
| BLJQEUCOPSNBPV-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).