SDF/Mol File of Diethyl(pentan-3-yl)amine (C9H21N)
Identification of Diethyl(pentan-3-yl)amine Chemical Compound
| Chemical Formula | C9H21N |
|---|---|
| Molecular Weight | 143.26974 g/mol |
| IUPAC Name | diethyl(pentan-3-yl)amine |
| SMILES String | CCC(CC)N(CC)CC |
| InChI | InChI=1S/C9H21N/c1-5-9(6-2)10(7-3)8-4/h9H,5-8H2,1-4H3 |
| InChIKey | XQNPPJUYXDHJGI-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of diethyl(pentan-3-yl)amine 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 diethyl(pentan-3-yl)amine 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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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Diethyl(pentan-3-yl)amine Molecule
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Chemical structure of diethyl(pentan-3-yl)amine
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of diethyl(pentan-3-yl)amine is available in chemical structure page of diethyl(pentan-3-yl)amine, 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 diethyl(pentan-3-yl)amine
The molecular weight of diethyl(pentan-3-yl)amine is available in molecular weight page of diethyl(pentan-3-yl)amine, 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 diethyl(pentan-3-yl)amine
The chemical formula of diethyl(pentan-3-yl)amine is given in chemical formula page of diethyl(pentan-3-yl)amine, 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 diethyl(pentan-3-yl)amine
An alternative way of expressing structural information in text format is InChI. The full standard InChI of diethyl(pentan-3-yl)amine is:
InChI=1S/C9H21N/c1-5-9(6-2)10(7-3)8-4/h9H,5-8H2,1-4H3
It can provide a standard way to encode the molecular information of diethyl(pentan-3-yl)amine 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 diethyl(pentan-3-yl)amine is:
InChIKey=XQNPPJUYXDHJGI-UHFFFAOYSA-N
The InChIKey may allow easier web searches for diethyl(pentan-3-yl)amine, but it needs to be linked to the full InChI to get back to the original structure of the diethyl(pentan-3-yl)amine since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of diethyl(pentan-3-yl)amine
The diethyl(pentan-3-yl)amine compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of diethyl(pentan-3-yl)amine including the registry numbers are listed below, if available:
None available.
Diethyl(pentan-3-yl)amine Identification Summary Frequently Asked Questions (FAQs)
| What’s the diethyl(pentan-3-yl)amine formula? |
|---|
| C9H21N |
| How many atoms and what elements are included in the diethyl(pentan-3-yl)amine molecule? |
| 31 atom(s) - 21 Hydrogen atom(s), 9 Carbon atom(s), and 1 Nitrogen atom(s) |
| How many chemical bonds and what kind of bonds are in the diethyl(pentan-3-yl)amine structure? |
| 30 bond(s) - 9 non-H bond(s), 5 rotatable bond(s), and 1 tertiary amine(s) (aliphatic) |
| What’s the diethyl(pentan-3-yl)amine’s molar mass? |
| 143.26974 g/mol |
| What’s the SMILES structure of diethyl(pentan-3-yl)amine? |
| CCC(CC)N(CC)CC |
| What’s the InChI code of diethyl(pentan-3-yl)amine? |
| InChI=1S/C9H21N/c1-5-9(6-2)10(7-3)8-4/h9H,5-8H2,1-4H3 |
| What’s the InChIKey format of diethyl(pentan-3-yl)amine? |
| XQNPPJUYXDHJGI-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).