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Molecule
Centralite
CAS: 85-98-3 · C17H20N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 85-98-3
- Molecular Formula
- C17H20N2O
- Molecular Mass
- 268.36 g/mol
Identifiers
CAS Registry Number
85-98-3
SMILES
CCN(C(=O)N(CC)c1ccccc1)c1ccccc1
InChI Key
PZIMIYVOZBTARW-UHFFFAOYSA-N
InChI
InChI=1S/C17H20N2O/c1-3-18(15-11-7-5-8-12-15)17(20)19(4-2)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3
Names and Synonyms
- Centralite Common Name
- Urea, N,N′-diethyl-N,N′-diphenyl- Synonym
- Carbanilide, N,N′-diethyl- Synonym
- Centralite 1 Synonym
- N,N′-Diethyl-N,N′-diphenylurea Synonym
- Carbamite Synonym
- Centralite Synonym
- sym-Diethyldiphenylurea Synonym
- Ethyl centralite Synonym
- N,N′-Diethylcarbanilide Synonym
- Centralite I Synonym
- 1,3-Diethyl-1,3-diphenylurea Synonym
- NSC 28779 Synonym
- NSC 44038 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.36 g/mol | CAS Common Chemistry |
| Wikipedia Url | https://en.wikipedia.org/wiki/Centralite | CAS Common Chemistry |
| Canonical SMILES | O=C(N(C=1C=CC=CC1)CC)N(C=2C=CC=CC2)CC | CAS Common Chemistry |
| InChI | InChI=1S/C17H20N2O/c1-3-18(15-11-7-5-8-12-15)17(20)19(4-2)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PZIMIYVOZBTARW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79 °C | CAS Common Chemistry |
| Name | Centralite | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 23.550000000000004 Ų | RDKit |
| 23.55 Ų | RDKit | |
| 23.09 Ų | chempirical lib | |
| LogP | 4.159400000000003 | RDKit |
| 4.1594 | RDKit | |
| Molar Refractivity | 84.32000000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 268.15756326 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 |
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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 = 268.36 g/mol. Edit any field — others recompute live.
