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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 Weight:
217.271 g/mol
Names and Synonyms:
1-Aminopyrene
1-Aminopyren
α-Aminopyrene
3-Aminopyrene
NSC 11436
1-Aminopyrene
1-Pyrenamine
Identifiers:
SMILES:
Nc1ccc2ccc3cccc4ccc1c2c34
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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 217.271 g/mol | RDKit |
| Exact | Exact Molecular Weight | 217.089149352 g/mol | RDKit |
| Heavy | Heavy Atom Count | 17 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 4 count | RDKit |
| Topological | Topological Polar Surface Area | 26.02 Ų | RDKit |
| Physical Properties | LogP | 4.166200000000002 | RDKit |
| molecular_mass | 217.27 g/mol | Legacy Database | |
| cas-canonical-smile | NC1=CC=C2C=CC3=CC=CC=4C=CC1=C2C34 | Legacy Database | |
| cas-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 | Legacy Database | |
| cas-inchi-key | InChIKey=YZVWKHVRBDQPMQ-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 115-117 °C | Legacy Database | |
| cas-name | 1-Aminopyrene | Legacy Database | |
| Molar | Molar Refractivity | 74.55840000000003 | RDKit |
