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N-Phenylaza-15-Crown-5
CAS: 66750-10-5 | C16H25NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
66750-10-5
Molecular Formula:
C16H25NO4
Molecular Mass:
295.38 g/mol
Names and Synonyms:
N-Phenylaza-15-Crown-5
1,4,7,10-Tetraoxa-13-azacyclopentadecane, 13-phenyl-
13-Phenyl-1,4,7,10-tetraoxa-13-azacyclopentadecane
N-Phenylaza-15-crown-5
1-N-Phenylaza-15-crown-5
N-Phenylaza-15-crown-5
1-Phenyl-4,7,10,13-tetraoxa-1-azacyclopentadecane
Identifiers:
SMILES:
c1ccc(N2CCOCCOCCOCCOCC2)cc1
InChI:
InChI=1S/C16H25NO4/c1-2-4-16(5-3-1)17-6-8-18-10-12-20-14-15-21-13-11-19-9-7-17/h1-5H,6-15H2
Key Properties
Melting Point
44-45 °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 | 295.38 g/mol | CAS Common Chemistry |
| 295.37899999999996 g/mol | RDKit | |
| 295.17835828 g/mol | RDKit | |
| Canonical SMILES | O1CCOCCOCCN(C=2C=CC=CC2)CCOCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H25NO4/c1-2-4-16(5-3-1)17-6-8-18-10-12-20-14-15-21-13-11-19-9-7-17/h1-5H,6-15H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SGDQOAKAHLFKBV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44-45 °C | CAS Common Chemistry |
| Name | N-Phenylaza-15-crown-5 | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.160000000000004 Ų | RDKit |
| LogP | 1.5729999999999997 | RDKit |
| Molar Refractivity | 81.93100000000005 | RDKit |
