SDF/Mol File of (R)-2-(sec-Butyl)aniline (C10H15N)
Identification of (R)-2-(sec-Butyl)aniline Chemical Compound
| Chemical Formula | C10H15N |
|---|---|
| Molecular Weight | 149.2328 g/mol |
| IUPAC Name | 2-[(2R)-butan-2-yl]aniline |
| SMILES String | CCC(C)c1ccccc1N |
| InChI | InChI=1S/C10H15N/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8H,3,11H2,1-2H3/t8-/m1/s1 |
| InChIKey | XAGPXEVNCJHXCL-MRVPVSSYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of (R)-2-(sec-Butyl)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 (R)-2-(sec-Butyl)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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Additional Information for Identifying (R)-2-(sec-Butyl)aniline Molecule
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Chemical structure of (R)-2-(sec-Butyl)aniline
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (R)-2-(sec-Butyl)aniline is available in chemical structure page of (R)-2-(sec-Butyl)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 (R)-2-(sec-Butyl)aniline
The molecular weight of (R)-2-(sec-Butyl)aniline is available in molecular weight page of (R)-2-(sec-Butyl)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 (R)-2-(sec-Butyl)aniline
The chemical formula of (R)-2-(sec-Butyl)aniline is given in chemical formula page of (R)-2-(sec-Butyl)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 (R)-2-(sec-Butyl)aniline
An alternative way of expressing structural information in text format is InChI. The full standard InChI of (R)-2-(sec-Butyl)aniline is:
InChI=1S/C10H15N/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8H,3,11H2,1-2H3/t8-/m1/s1
It can provide a standard way to encode the molecular information of (R)-2-(sec-Butyl)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 (R)-2-(sec-Butyl)aniline is:
InChIKey=XAGPXEVNCJHXCL-MRVPVSSYSA-N
The InChIKey may allow easier web searches for (R)-2-(sec-Butyl)aniline, but it needs to be linked to the full InChI to get back to the original structure of the (R)-2-(sec-Butyl)aniline since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of (R)-2-(sec-Butyl)aniline
The (R)-2-(sec-Butyl)aniline compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (R)-2-(sec-Butyl)aniline including the registry numbers are listed below, if available:
- 2-[(2R)-2-Butanyl]aniline
- (R)-2-(sec-Butyl)aniline
- 196805-87-5
(R)-2-(sec-Butyl)aniline Identification Summary Frequently Asked Questions (FAQs)
| What’s the (R)-2-(sec-Butyl)aniline formula? |
|---|
| C10H15N |
| How many atoms and what elements are included in the (R)-2-(sec-Butyl)aniline molecule? |
| 26 atom(s) - 15 Hydrogen atom(s), 10 Carbon atom(s), and 1 Nitrogen atom(s) |
| How many chemical bonds and what kind of bonds are in the (R)-2-(sec-Butyl)aniline structure? |
| 26 bond(s) - 11 non-H bond(s), 6 multiple bond(s), 2 rotatable bond(s), 6 aromatic bond(s), 1 six-membered ring(s), and 1 primary amine(s) (aromatic) |
| What’s the (R)-2-(sec-Butyl)aniline’s molar mass? |
| 149.2328 g/mol |
| What’s the SMILES structure of (R)-2-(sec-Butyl)aniline? |
| CCC(C)c1ccccc1N |
| What’s the InChI code of (R)-2-(sec-Butyl)aniline? |
| InChI=1S/C10H15N/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8H,3,11H2,1-2H3/t8-/m1/s1 |
| What’s the InChIKey format of (R)-2-(sec-Butyl)aniline? |
| XAGPXEVNCJHXCL-MRVPVSSYSA-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).