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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
Names and Synonyms:
Oxolamine
1,2,4-Oxadiazole-5-ethanamine, N,N-diethyl-3-phenyl-
1,2,4-Oxadiazole, 5-[2-(diethylamino)ethyl]-3-phenyl-
N,N-Diethyl-3-phenyl-1,2,4-oxadiazole-5-ethanamine
Oxolamine
5-(2-Diethylaminoethyl)-3-phenyl-1,2,4-oxadiazole
3-Phenyl-5-(β-diethylaminoethyl)-1,2,4-oxadiazole
683M
Identifiers:
SMILES:
CCN(CC)CCc1nc(-c2ccccc2)no1
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
Key Properties
Boiling Point
127 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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 | 245.33 g/mol | CAS Common Chemistry |
| 245.32600000000002 g/mol | RDKit | |
| 245.152812228 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 |
| LogP | 2.6209000000000007 | RDKit |
| Molar Refractivity | 71.22600000000004 | RDKit |
