Structure of 4-[(2-phenylethyl)amino]butyl benzoate (C19H23NO2)
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Chemical Formula | C19H23NO2 |
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Molecular Weight | 297.39142 g/mol |
IUPAC Name | 4-[(2-phenylethyl)amino]butyl benzoate |
SMILES String | O=C(OCCCCNCCc1ccccc1)c2ccccc2 |
InChI | InChI=1S/C19H23NO2/c21-19(18-11-5-2-6-12-18)22-16-8-7-14-20-15-13-17-9-3-1-4-10-17/h1-6,9-12,20H,7-8,13-16H2 |
InChIKey | OXUYSDDDDMJPRZ-UHFFFAOYSA-N |
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Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The 4-[(2-phenylethyl)amino]butyl benzoate molecule contains a total of 46 bond(s). There are 23 non-H bond(s), 13 multiple bond(s), 10 rotatable bond(s), 1 double bond(s), 12 aromatic bond(s), 2 six-membered ring(s), 1 ester(s) (aromatic), and 1 secondary amine(s) (aliphatic). Images of the chemical structure of 4-[(2-phenylethyl)amino]butyl benzoate are given below:
The 2D chemical structure image of 4-[(2-phenylethyl)amino]butyl benzoate is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 4-[(2-phenylethyl)amino]butyl benzoate are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of 4-[(2-phenylethyl)amino]butyl benzoate is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of 4-[(2-phenylethyl)amino]butyl benzoate. Download structure data file (SDF/MOL) file of this compound.
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of 4-[(2-phenylethyl)amino]butyl benzoate is provided here.
The 4-[(2-phenylethyl)amino]butyl benzoate molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the 4-[(2-phenylethyl)amino]butyl benzoate molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of 4-[(2-phenylethyl)amino]butyl benzoate can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
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- CAS #: 64-17-5
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Additional Information for Identifying 4-[(2-phenylethyl)amino]butyl benzoate Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of 4-[(2-phenylethyl)amino]butyl benzoate
The SMILES string of 4-[(2-phenylethyl)amino]butyl benzoate is O=C(OCCCCNCCc1ccccc1)c2ccccc2, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 4-[(2-phenylethyl)amino]butyl benzoate.
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Structure Data File (SDF/MOL File) of 4-[(2-phenylethyl)amino]butyl benzoate
The structure data file (SDF/MOL File) of 4-[(2-phenylethyl)amino]butyl benzoate is available for download in the SDF page of 4-[(2-phenylethyl)amino]butyl benzoate, which provides the information about the atoms, bonds, connectivity and coordinates of 4-[(2-phenylethyl)amino]butyl benzoate. The 4-[(2-phenylethyl)amino]butyl benzoate structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of 4-[(2-phenylethyl)amino]butyl benzoate
The molecular formula of 4-[(2-phenylethyl)amino]butyl benzoate is available in chemical formula page of 4-[(2-phenylethyl)amino]butyl benzoate, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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Molecular weight of 4-[(2-phenylethyl)amino]butyl benzoate
The molecular weight of 4-[(2-phenylethyl)amino]butyl benzoate is available in molecular weight page of 4-[(2-phenylethyl)amino]butyl benzoate, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
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Other names (synonyms) or registry numbers of 4-[(2-phenylethyl)amino]butyl benzoate
The 4-[(2-phenylethyl)amino]butyl benzoate compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of 4-[(2-phenylethyl)amino]butyl benzoate including the various registry numbers, if available:
None available.
4-[(2-phenylethyl)amino]butyl benzoate Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of 4-[(2-phenylethyl)amino]butyl benzoate? |
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C19H23NO2 |
How many atoms and what are the elements included the 4-[(2-phenylethyl)amino]butyl benzoate molecule? |
45 atom(s) - 23 Hydrogen atom(s), 19 Carbon atom(s), 1 Nitrogen atom(s), and 2 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are included the 4-[(2-phenylethyl)amino]butyl benzoate structure? |
46 bond(s) - 23 non-H bond(s), 13 multiple bond(s), 10 rotatable bond(s), 1 double bond(s), 12 aromatic bond(s), 2 six-membered ring(s), 1 ester(s) (aromatic), and 1 secondary amine(s) (aliphatic) |
What’s the 4-[(2-phenylethyl)amino]butyl benzoate’s molecular weight? |
297.39142 g/mol |
What’s the SMILES code of 4-[(2-phenylethyl)amino]butyl benzoate? |
O=C(OCCCCNCCc1ccccc1)c2ccccc2 |
What’s the InChI string of 4-[(2-phenylethyl)amino]butyl benzoate? |
InChI=1S/C19H23NO2/c21-19(18-11-5-2-6-12-18)22-16-8-7-14-20-15-13-17-9-3-1-4-10-17/h1-6,9-12,20H,7-8,13-16H2 |
What’s the InChIKey code of 4-[(2-phenylethyl)amino]butyl benzoate? |
OXUYSDDDDMJPRZ-UHFFFAOYSA-N |