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Β-Amino-4-Ethylbenzenepropanoic Acid
CAS: 117391-52-3 | C11H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
117391-52-3
Molecular Formula:
C11H15NO2
Molecular Mass:
193.25 g/mol
Names and Synonyms:
Β-Amino-4-Ethylbenzenepropanoic Acid
Benzenepropanoic acid, β-amino-4-ethyl-
β-Amino-4-ethylbenzenepropanoic acid
3-Amino-3-(4-ethylphenyl)propanoic acid
3-Amino-3-(4-ethyl-phenyl)-propionic acid
Identifiers:
SMILES:
CCc1ccc(C(N)CC(=O)O)cc1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.25 g/mol | CAS Common Chemistry |
| 193.246 g/mol | RDKit | |
| 193.11027872 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 |
| LogP | 1.7235 | RDKit |
| Molar Refractivity | 55.001200000000026 | RDKit |
