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(±)-Aegeline
CAS: 456-12-2 | C18H19NO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
456-12-2
Molecular Formula:
C18H19NO3
Molecular Mass:
297.35 g/mol
Names and Synonyms:
(±)-Aegeline
2-Propenamide, N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-phenyl-, (2E)-
Egeline
2-Propenamide, N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-phenyl-, (E)-(±)-
(2E)-N-[2-Hydroxy-2-(4-methoxyphenyl)ethyl]-3-phenyl-2-propenamide
Aegelin
Aegeline
(±)-Egeline
(±)-Aegeline
2-Propenamide, N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-phenyl-, (E)-
Identifiers:
SMILES:
COc1ccc(C(O)CN=C(O)/C=C/c2ccccc2)cc1
InChI:
InChI=1/C18H19NO3/c1-22-16-10-8-15(9-11-16)17(20)13-19-18(21)12-7-14-5-3-2-4-6-14/h2-12,17,20H,13H2,1H3,(H,19,21)/b12-7+
Key Properties
Melting Point
178-179 °C
CAS Common Chemistry
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 | 297.35 g/mol | CAS Common Chemistry |
| 297.354 g/mol | RDKit | |
| 297.136493468 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC=1C=CC=CC1)NCC(O)C2=CC=C(OC)C=C2 | CAS Common Chemistry |
| InChI | InChI=1/C18H19NO3/c1-22-16-10-8-15(9-11-16)17(20)13-19-18(21)12-7-14-5-3-2-4-6-14/h2-12,17,20H,13H2,1H3,(H,19,21)/b12-7+ | CAS Common Chemistry |
| InChI Key | InChIKey=QRFDENJATPJOKG-KPKJPENVNA-N | CAS Common Chemistry |
| Melting Point | 178-179 °C | CAS Common Chemistry |
| Name | (±)-Aegeline | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.05 Ų | RDKit |
| LogP | 3.398500000000002 | RDKit |
| Molar Refractivity | 88.36060000000005 | RDKit |
