SDF/Mol File of (2R)-2-[(2-hydroxyethyl)amino]-2-(4-hydroxyphenyl)acetonitrile (C10H12N2O2)
Identification of (2R)-2-[(2-hydroxyethyl)amino]-2-(4-hydroxyphenyl)acetonitrile Chemical Compound
![2D chemical structure image of (2R)-2-[(2-hydroxyethyl)amino]-2-(4-hydroxyphenyl)acetonitrile](http://static.molinstincts.com/compound_common/2R-2-2-hydroxyethyl-amino-2-4-hydroxyphenyl-acetonitrile-2D-structure-CT1050355472.png)
| Chemical Formula | C10H12N2O2 |
|---|---|
| Molecular Weight | 192.21448 g/mol |
| IUPAC Name | (2R)-2-[(2-hydroxyethyl)amino]-2-(4-hydroxyphenyl)acetonitrile |
| SMILES String | OCCNC(C#N)c1ccc(O)cc1 |
| InChI | InChI=1S/C10H12N2O2/c11-7-10(12-5-6-13)8-1-3-9(14)4-2-8/h1-4,10,12-14H,5-6H2/t10-/m0/s1 |
| InChIKey | ZDTGJLDZVWOQHM-JTQLQIEISA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of (2R)-2-[(2-hydroxyethyl)amino]-2-(4-hydroxyphenyl)acetonitrile 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 (2R)-2-[(2-hydroxyethyl)amino]-2-(4-hydroxyphenyl)acetonitrile 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.
![3D chemical structure image of (2R)-2-[(2-hydroxyethyl)amino]-2-(4-hydroxyphenyl)acetonitrile](http://static.molinstincts.com/compound_3d/2R-2-2-hydroxyethyl-amino-2-4-hydroxyphenyl-acetonitrile-3D-structure-CT1050355472.png)
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Additional Information for Identifying (2R)-2-[(2-hydroxyethyl)amino]-2-(4-hydroxyphenyl)acetonitrile Molecule
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Chemical structure of (2R)-2-[(2-hydroxyethyl)amino]-2-(4-hydroxyphenyl)acetonitrile
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (2R)-2-[(2-hydroxyethyl)amino]-2-(4-hydroxyphenyl)acetonitrile is available in chemical structure page of (2R)-2-[(2-hydroxyethyl)amino]-2-(4-hydroxyphenyl)acetonitrile, 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 (2R)-2-[(2-hydroxyethyl)amino]-2-(4-hydroxyphenyl)acetonitrile
The molecular weight of (2R)-2-[(2-hydroxyethyl)amino]-2-(4-hydroxyphenyl)acetonitrile is available in molecular weight page of (2R)-2-[(2-hydroxyethyl)amino]-2-(4-hydroxyphenyl)acetonitrile, 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 (2R)-2-[(2-hydroxyethyl)amino]-2-(4-hydroxyphenyl)acetonitrile
The chemical formula of (2R)-2-[(2-hydroxyethyl)amino]-2-(4-hydroxyphenyl)acetonitrile is given in chemical formula page of (2R)-2-[(2-hydroxyethyl)amino]-2-(4-hydroxyphenyl)acetonitrile, 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 (2R)-2-[(2-hydroxyethyl)amino]-2-(4-hydroxyphenyl)acetonitrile
An alternative way of expressing structural information in text format is InChI. The full standard InChI of (2R)-2-[(2-hydroxyethyl)amino]-2-(4-hydroxyphenyl)acetonitrile is:
InChI=1S/C10H12N2O2/c11-7-10(12-5-6-13)8-1-3-9(14)4-2-8/h1-4,10,12-14H,5-6H2/t10-/m0/s1
It can provide a standard way to encode the molecular information of (2R)-2-[(2-hydroxyethyl)amino]-2-(4-hydroxyphenyl)acetonitrile 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 (2R)-2-[(2-hydroxyethyl)amino]-2-(4-hydroxyphenyl)acetonitrile is:
InChIKey=ZDTGJLDZVWOQHM-JTQLQIEISA-N
The InChIKey may allow easier web searches for (2R)-2-[(2-hydroxyethyl)amino]-2-(4-hydroxyphenyl)acetonitrile, but it needs to be linked to the full InChI to get back to the original structure of the (2R)-2-[(2-hydroxyethyl)amino]-2-(4-hydroxyphenyl)acetonitrile since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of (2R)-2-[(2-hydroxyethyl)amino]-2-(4-hydroxyphenyl)acetonitrile
The (2R)-2-[(2-hydroxyethyl)amino]-2-(4-hydroxyphenyl)acetonitrile compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (2R)-2-[(2-hydroxyethyl)amino]-2-(4-hydroxyphenyl)acetonitrile including the registry numbers are listed below, if available:
None available.
(2R)-2-[(2-hydroxyethyl)amino]-2-(4-hydroxyphenyl)acetonitrile Identification Summary Frequently Asked Questions (FAQs)
| What’s the (2R)-2-[(2-hydroxyethyl)amino]-2-(4-hydroxyphenyl)acetonitrile formula? |
|---|
| C10H12N2O2 |
| How many atoms and what elements are included in the (2R)-2-[(2-hydroxyethyl)amino]-2-(4-hydroxyphenyl)acetonitrile molecule? |
| 26 atom(s) - 12 Hydrogen atom(s), 10 Carbon atom(s), 2 Nitrogen atom(s), and 2 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the (2R)-2-[(2-hydroxyethyl)amino]-2-(4-hydroxyphenyl)acetonitrile structure? |
| 26 bond(s) - 14 non-H bond(s), 7 multiple bond(s), 4 rotatable bond(s), 1 triple bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 secondary amine(s) (aliphatic), 1 nitrile(s) (aliphatic), 1 hydroxyl group(s), 1 aromatic hydroxyl(s), and 1 primary alcohol(s) |
| What’s the (2R)-2-[(2-hydroxyethyl)amino]-2-(4-hydroxyphenyl)acetonitrile’s molar mass? |
| 192.21448 g/mol |
| What’s the SMILES structure of (2R)-2-[(2-hydroxyethyl)amino]-2-(4-hydroxyphenyl)acetonitrile? |
| OCCNC(C#N)c1ccc(O)cc1 |
| What’s the InChI code of (2R)-2-[(2-hydroxyethyl)amino]-2-(4-hydroxyphenyl)acetonitrile? |
| InChI=1S/C10H12N2O2/c11-7-10(12-5-6-13)8-1-3-9(14)4-2-8/h1-4,10,12-14H,5-6H2/t10-/m0/s1 |
| What’s the InChIKey format of (2R)-2-[(2-hydroxyethyl)amino]-2-(4-hydroxyphenyl)acetonitrile? |
| ZDTGJLDZVWOQHM-JTQLQIEISA-N |
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).