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Molecule
1-Aminopyrene
CAS: 1606-67-3 · C16H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1606-67-3
- Molecular Formula
- C16H11N
- Molecular Mass
- 217.27 g/mol
Identifiers
CAS Registry Number
1606-67-3
SMILES
Nc1ccc2ccc3cccc4ccc1c2c34
InChI Key
YZVWKHVRBDQPMQ-UHFFFAOYSA-N
InChI
InChI=1S/C16H11N/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,17H2
Names and Synonyms
- 1-Aminopyrene Systematic Name
- 1-Pyrenamine Synonym
- 3-Aminopyrene Synonym
- 1-Aminopyrene Synonym
- α-Aminopyrene Synonym
- NSC 11436 Synonym
- 1-Aminopyren Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.27 g/mol | CAS Common Chemistry |
| 217.271 g/mol | RDKit | |
| Canonical SMILES | NC1=CC=C2C=CC3=CC=CC=4C=CC1=C2C34 | CAS Common Chemistry |
| InChI | InChI=1S/C16H11N/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,17H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YZVWKHVRBDQPMQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115-117 °C | CAS Common Chemistry |
| Name | 1-Aminopyrene | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 4.166200000000002 | RDKit |
| 4.1662 | RDKit | |
| Molar Refractivity | 74.55840000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 217.089149352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
External Resources
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MW = 217.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H11N.
