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Molecule
Β-Amino-4-Ethylbenzenepropanoic Acid
CAS: 117391-52-3 · C11H15NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 117391-52-3
- Molecular Formula
- C11H15NO2
- Molecular Mass
- 193.25 g/mol
Identifiers
CAS Registry Number
117391-52-3
SMILES
CCc1ccc(C(N)CC(=O)O)cc1
InChI Key
CZOSHSPOVINZEF-UHFFFAOYSA-N
InChI
InChI=1S/C11H15NO2/c1-2-8-3-5-9(6-4-8)10(12)7-11(13)14/h3-6,10H,2,7,12H2,1H3,(H,13,14)
Names and Synonyms
- Β-Amino-4-Ethylbenzenepropanoic Acid Common Name
- Benzenepropanoic acid, β-amino-4-ethyl- Synonym
- β-Amino-4-ethylbenzenepropanoic acid Synonym
- 3-Amino-3-(4-ethylphenyl)propanoic acid Synonym
- 3-Amino-3-(4-ethyl-phenyl)-propionic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.25 g/mol | CAS Common Chemistry |
| 193.246 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(N)C1=CC=C(C=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO2/c1-2-8-3-5-9(6-4-8)10(12)7-11(13)14/h3-6,10H,2,7,12H2,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=CZOSHSPOVINZEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | β-Amino-4-ethylbenzenepropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 1.7235 | RDKit |
| Molar Refractivity | 55.001200000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 193.11027872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 193.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15NO2.
