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Molecule
1-[1,1′-Biphenyl]-4-Yl-2-Methyl-2-(4-Morpholinyl)-1-Propanone
CAS: 94576-68-8 · C20H23NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 94576-68-8
- Molecular Formula
- C20H23NO2
- Molecular Mass
- 309.41 g/mol
Identifiers
CAS Registry Number
94576-68-8
SMILES
CC(C)(C(=O)c1ccc(-c2ccccc2)cc1)N1CCOCC1
InChI Key
FSFHRBPNIADRGI-UHFFFAOYSA-N
InChI
InChI=1S/C20H23NO2/c1-20(2,21-12-14-23-15-13-21)19(22)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11H,12-15H2,1-2H3
Names and Synonyms
- 1-[1,1′-Biphenyl]-4-Yl-2-Methyl-2-(4-Morpholinyl)-1-Propanone Systematic Name
- 1-Propanone, 1-[1,1′-biphenyl]-4-yl-2-methyl-2-(4-morpholinyl)- Synonym
- Propiophenone, 2-methyl-2-morpholino-4′-phenyl- Synonym
- 1-[1,1′-Biphenyl]-4-yl-2-methyl-2-(4-morpholinyl)-1-propanone Synonym
- API 307 Synonym
- 1-Biphenyl-4-yl-2-methyl-2-morpholin-4-yl-propan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 309.41 g/mol | CAS Common Chemistry |
| 309.40900000000016 g/mol | RDKit | |
| 309.409 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC(=CC1)C=2C=CC=CC2)C(N3CCOCC3)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H23NO2/c1-20(2,21-12-14-23-15-13-21)19(22)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11H,12-15H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FSFHRBPNIADRGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120-123 °C @ Solvent: Benzene, Ligroine | CAS Common Chemistry |
| Name | 1-[1,1′-Biphenyl]-4-yl-2-methyl-2-(4-morpholinyl)-1-propanone | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 29.540000000000003 Ų | RDKit |
| 29.54 Ų | RDKit | |
| 29.31 Ų | chempirical lib | |
| LogP | 3.6471000000000027 | RDKit |
| 3.6471 | RDKit | |
| 3.93 | chempirical lib | |
| Molar Refractivity | 92.67950000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.35 | RDKit |
| Exact Mass | 309.172878976 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 309.41 g/mol. Edit any field — others recompute live.
