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Molecule
Paprazine
CAS: 36417-86-4 · C17H17NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36417-86-4
- Molecular Formula
- C17H17NO3
- Molecular Mass
- 283.33 g/mol
Identifiers
CAS Registry Number
36417-86-4
SMILES
OC(/C=C/c1ccc(O)cc1)=NCCc1ccc(O)cc1
InChI Key
RXGUTQNKCXHALN-BJMVGYQFSA-N
InChI
InChI=1S/C17H17NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-10,19-20H,11-12H2,(H,18,21)/b10-5+
Names and Synonyms
- Paprazine Common Name
- 2-Propenamide, 3-(4-hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-, (2E)- Synonym
- 2-Propenamide, 3-(4-hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-, (E)- Synonym
- (2E)-3-(4-Hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-2-propenamide Synonym
- N-(p-Hydroxy-β-phenylethyl)-p-hydroxy-trans-cinnamamide Synonym
- trans-N-(p-Coumaroyl)tyramine Synonym
- Paprazine Synonym
- N-(p-trans-Coumaroyl)tyramine Synonym
- (E)-3-(4-Hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide Synonym
- trans-4-Coumaroyltyramine Synonym
- 4-Coumaroyltyramine Synonym
- N-trans-Coumaroyltyramine Synonym
- N-E-Coumaroyltyramine Synonym
- N-trans-p-Coumaroyltyramine Synonym
- E-N-Coumaroyltyramine Synonym
- (E)-3-(4-Hydroxyphenyl)-N-phenylethyl acrylamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 283.33 g/mol | CAS Common Chemistry |
| 283.327 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC1=CC=C(O)C=C1)NCCC2=CC=C(O)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H17NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-10,19-20H,11-12H2,(H,18,21)/b10-5+ | CAS Common Chemistry |
| InChI Key | InChIKey=RXGUTQNKCXHALN-BJMVGYQFSA-N | CAS Common Chemistry |
| Melting Point | 234-236 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Paprazine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 73.05 Ų | RDKit |
| LogP | 3.310200000000002 | RDKit |
| 3.3102 | RDKit | |
| Molar Refractivity | 83.88240000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 283.120843404 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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20
0 ppm
| 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 = 283.33 g/mol. Edit any field — others recompute live.
