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Molecule
N-Trans-Feruloyltyramine
CAS: 66648-43-9 · C18H19NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66648-43-9
- Molecular Formula
- C18H19NO4
- Molecular Mass
- 313.35 g/mol
Identifiers
CAS Registry Number
66648-43-9
SMILES
COc1cc(/C=C/C(O)=NCCc2ccc(O)cc2)ccc1O
InChI Key
NPNNKDMSXVRADT-WEVVVXLNSA-N
InChI
InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+
Names and Synonyms
- N-Trans-Feruloyltyramine Synonym
- 2-Propenamide, 3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-, (2E)- Synonym
- 2-Propenamide, 3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-, (E)- Synonym
- (2E)-3-(4-Hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-2-propenamide Synonym
- N-trans-Feruloyltyramine Synonym
- Moupinamide Synonym
- trans-N-Feruloyltyramine Synonym
- (E)-N-Feruloyltyramine Synonym
- (E)-Feruloyltyramine Synonym
- trans-Feruloyltyramine Synonym
- Alfrutamide Synonym
- N-p-trans-Hydroxyphenethyl ferulamine Synonym
- N-E-Feruloyl tyramine Synonym
- N-p-trans-Feruloyltyramine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 313.35 g/mol | CAS Common Chemistry |
| 313.353 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC1=CC=C(O)C(OC)=C1)NCCC2=CC=C(O)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+ | CAS Common Chemistry |
| InChI Key | InChIKey=NPNNKDMSXVRADT-WEVVVXLNSA-N | CAS Common Chemistry |
| Melting Point | 138-140 °C @ Solvent: Chloroform, Methanol | CAS Common Chemistry |
| Name | N-trans-Feruloyltyramine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 82.28 Ų | RDKit |
| LogP | 3.3188000000000017 | RDKit |
| 3.3188 | RDKit | |
| Molar Refractivity | 90.43440000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 313.131408088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 313.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H19NO4.
