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N-Trans-Feruloyltyramine
CAS: 66648-43-9 | C18H19NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
66648-43-9
Molecular Formula:
C18H19NO4
Molecular Mass:
313.35 g/mol
Names and Synonyms:
N-Trans-Feruloyltyramine
2-Propenamide, 3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-, (2E)-
2-Propenamide, 3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-, (E)-
(2E)-3-(4-Hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-2-propenamide
N-trans-Feruloyltyramine
Moupinamide
trans-N-Feruloyltyramine
(E)-N-Feruloyltyramine
(E)-Feruloyltyramine
trans-Feruloyltyramine
Alfrutamide
N-p-trans-Hydroxyphenethyl ferulamine
N-E-Feruloyl tyramine
N-p-trans-Feruloyltyramine
Identifiers:
SMILES:
COc1cc(/C=C/C(O)=NCCc2ccc(O)cc2)ccc1O
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+
Key Properties
Melting Point
138-140 °C @ Solvent: Chloroform, Methanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 313.35 g/mol | CAS Common Chemistry |
| 313.353 g/mol | RDKit | |
| 313.131408088 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 |
| Molar Refractivity | 90.43440000000004 | RDKit |
