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Centralite
CAS: 85-98-3 | C17H20N2O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
85-98-3
Molecular Formula:
C17H20N2O
Molecular Mass:
268.36 g/mol
Names and Synonyms:
Centralite
Urea, N,N′-diethyl-N,N′-diphenyl-
Carbanilide, N,N′-diethyl-
Centralite 1
N,N′-Diethyl-N,N′-diphenylurea
Carbamite
Centralite
sym-Diethyldiphenylurea
Ethyl centralite
N,N′-Diethylcarbanilide
Centralite I
1,3-Diethyl-1,3-diphenylurea
NSC 28779
NSC 44038
Identifiers:
SMILES:
CCN(C(=O)N(CC)c1ccccc1)c1ccccc1
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
Key Properties
Melting Point
79 °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 | 268.36 g/mol | CAS Common Chemistry |
| 268.15756326 g/mol | RDKit | |
| 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 |
| LogP | 4.159400000000003 | RDKit |
| Molar Refractivity | 84.32000000000005 | RDKit |
