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Molecule
(±)-Aegeline
CAS: 456-12-2 · C18H19NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 456-12-2
- Molecular Formula
- C18H19NO3
- Molecular Mass
- 297.35 g/mol
Identifiers
CAS Registry Number
456-12-2
SMILES
COc1ccc(C(O)CN=C(O)/C=C/c2ccccc2)cc1
InChI Key
QRFDENJATPJOKG-KPKJPENVNA-N
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+
Names and Synonyms
- (±)-Aegeline Common Name
- 2-Propenamide, N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-phenyl-, (2E)- Synonym
- Egeline Synonym
- 2-Propenamide, N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-phenyl-, (E)-(±)- Synonym
- (2E)-N-[2-Hydroxy-2-(4-methoxyphenyl)ethyl]-3-phenyl-2-propenamide Synonym
- Aegelin Synonym
- Aegeline Synonym
- (±)-Egeline Synonym
- (±)-Aegeline Synonym
- 2-Propenamide, N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-phenyl-, (E)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.35 g/mol | CAS Common Chemistry |
| 297.354 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 |
| 3.3985 | RDKit | |
| Molar Refractivity | 88.36060000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 297.136493468 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 297.35 g/mol. Edit any field — others recompute live.
