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Molecule
Oxolamine
CAS: 959-14-8 · C14H19N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 959-14-8
- Molecular Formula
- C14H19N3O
- Molecular Mass
- 245.33 g/mol
Identifiers
CAS Registry Number
959-14-8
SMILES
CCN(CC)CCc1nc(-c2ccccc2)no1
InChI Key
IDCHQQSVJAAUQQ-UHFFFAOYSA-N
InChI
InChI=1S/C14H19N3O/c1-3-17(4-2)11-10-13-15-14(16-18-13)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
Names and Synonyms
- Oxolamine Common Name
- 1,2,4-Oxadiazole-5-ethanamine, N,N-diethyl-3-phenyl- Synonym
- 1,2,4-Oxadiazole, 5-[2-(diethylamino)ethyl]-3-phenyl- Synonym
- N,N-Diethyl-3-phenyl-1,2,4-oxadiazole-5-ethanamine Synonym
- Oxolamine Synonym
- 5-(2-Diethylaminoethyl)-3-phenyl-1,2,4-oxadiazole Synonym
- 3-Phenyl-5-(β-diethylaminoethyl)-1,2,4-oxadiazole Synonym
- 683M Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.33 g/mol | CAS Common Chemistry |
| 245.32600000000002 g/mol | RDKit | |
| 245.326 g/mol | RDKit | |
| Boiling Point | 127 °C | CAS Common Chemistry |
| Canonical SMILES | N=1OC(=NC1C=2C=CC=CC2)CCN(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C14H19N3O/c1-3-17(4-2)11-10-13-15-14(16-18-13)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IDCHQQSVJAAUQQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Oxolamine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 42.160000000000004 Ų | RDKit |
| 42.16 Ų | RDKit | |
| LogP | 2.6209000000000007 | RDKit |
| 2.6209 | RDKit | |
| Molar Refractivity | 71.22600000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 245.152812228 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 245.33 g/mol. Edit any field — others recompute live.
