SDF/Mol File of N-butylpentan-1-imine (C9H19N)
Identification of N-butylpentan-1-imine Chemical Compound
| Chemical Formula | C9H19N |
|---|---|
| Molecular Weight | 141.25386 g/mol |
| IUPAC Name | (E)-butyl(pentylidene)amine |
| SMILES String | CCCCC=NCCCC |
| InChI | InChI=1S/C9H19N/c1-3-5-7-9-10-8-6-4-2/h9H,3-8H2,1-2H3/b10-9+ |
| InChIKey | DQUFJSBUTDTRNC-MDZDMXLPSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of N-butylpentan-1-imine 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-butylpentan-1-imine 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-butylpentan-1-imine Molecule
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Chemical structure of N-butylpentan-1-imine
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of N-butylpentan-1-imine is available in chemical structure page of N-butylpentan-1-imine, 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-butylpentan-1-imine
The molecular weight of N-butylpentan-1-imine is available in molecular weight page of N-butylpentan-1-imine, 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-butylpentan-1-imine
The chemical formula of N-butylpentan-1-imine is given in chemical formula page of N-butylpentan-1-imine, 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-butylpentan-1-imine
An alternative way of expressing structural information in text format is InChI. The full standard InChI of N-butylpentan-1-imine is:
InChI=1S/C9H19N/c1-3-5-7-9-10-8-6-4-2/h9H,3-8H2,1-2H3/b10-9+
It can provide a standard way to encode the molecular information of N-butylpentan-1-imine 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-butylpentan-1-imine is:
InChIKey=DQUFJSBUTDTRNC-MDZDMXLPSA-N
The InChIKey may allow easier web searches for N-butylpentan-1-imine, but it needs to be linked to the full InChI to get back to the original structure of the N-butylpentan-1-imine since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of N-butylpentan-1-imine
The N-butylpentan-1-imine compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of N-butylpentan-1-imine including the registry numbers are listed below, if available:
- Butylamine, N-pentylidene-
- 1-Butanamine, N-pentylidene-
- butyl-pentylidene-amine
N-butylpentan-1-imine Identification Summary Frequently Asked Questions (FAQs)
| What’s the N-butylpentan-1-imine formula? |
|---|
| C9H19N |
| How many atoms and what elements are included in the N-butylpentan-1-imine molecule? |
| 29 atom(s) - 19 Hydrogen atom(s), 9 Carbon atom(s), and 1 Nitrogen atom(s) |
| How many chemical bonds and what kind of bonds are in the N-butylpentan-1-imine structure? |
| 28 bond(s) - 9 non-H bond(s), 1 multiple bond(s), 6 rotatable bond(s), 1 double bond(s), and 1 imine(s) (aliphatic) |
| What’s the N-butylpentan-1-imine’s molar mass? |
| 141.25386 g/mol |
| What’s the SMILES structure of N-butylpentan-1-imine? |
| CCCCC=NCCCC |
| What’s the InChI code of N-butylpentan-1-imine? |
| InChI=1S/C9H19N/c1-3-5-7-9-10-8-6-4-2/h9H,3-8H2,1-2H3/b10-9+ |
| What’s the InChIKey format of N-butylpentan-1-imine? |
| DQUFJSBUTDTRNC-MDZDMXLPSA-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).