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Molecule
N-Phenylaza-15-Crown-5
CAS: 66750-10-5 · C16H25NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66750-10-5
- Molecular Formula
- C16H25NO4
- Molecular Mass
- 295.38 g/mol
Identifiers
CAS Registry Number
66750-10-5
SMILES
c1ccc(N2CCOCCOCCOCCOCC2)cc1
InChI Key
SGDQOAKAHLFKBV-UHFFFAOYSA-N
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
Names and Synonyms
- N-Phenylaza-15-Crown-5 Synonym
- 1,4,7,10-Tetraoxa-13-azacyclopentadecane, 13-phenyl- Synonym
- 13-Phenyl-1,4,7,10-tetraoxa-13-azacyclopentadecane Synonym
- N-Phenylaza-15-crown-5 Synonym
- 1-N-Phenylaza-15-crown-5 Synonym
- N-Phenylaza-15-crown-5 Synonym
- 1-Phenyl-4,7,10,13-tetraoxa-1-azacyclopentadecane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.38 g/mol | CAS Common Chemistry |
| 295.37899999999996 g/mol | RDKit | |
| 295.379 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 |
| 40.16 Ų | RDKit | |
| 39.93 Ų | chempirical lib | |
| LogP | 1.5729999999999997 | RDKit |
| 1.573 | RDKit | |
| Molar Refractivity | 81.93100000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 295.17835828 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 295.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H25NO4.
