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Molecule
Anthramine
CAS: 610-49-1 · C14H11N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 610-49-1
- Molecular Formula
- C14H11N
- Molecular Mass
- 193.25 g/mol
Identifiers
CAS Registry Number
610-49-1
SMILES
Nc1cccc2cc3ccccc3cc12
InChI Key
YUENFNPLGJCNRB-UHFFFAOYSA-N
InChI
InChI=1S/C14H11N/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-9H,15H2
Names and Synonyms
- Anthramine Common Name
- 1-Anthracenamine Synonym
- 1-Anthramine Synonym
- 1-Anthracylamine Synonym
- α-Aminoanthracene Synonym
- 1-Aminoanthracene Synonym
- 1-Anthrylamine Synonym
- 1-Anthracenylamine Synonym
- NSC 60017 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.25 g/mol | CAS Common Chemistry |
| 193.249 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Anthramine | CAS Common Chemistry |
| Canonical SMILES | NC1=CC=CC2=CC=3C=CC=CC3C=C12 | CAS Common Chemistry |
| InChI | InChI=1S/C14H11N/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-9H,15H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YUENFNPLGJCNRB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116 °C | CAS Common Chemistry |
| Name | 1-Aminoanthracene | CAS Common Chemistry |
| Anthramine | CAS Common Chemistry | |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 3.5752000000000015 | RDKit |
| 3.5752 | RDKit | |
| Molar Refractivity | 65.86640000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 193.089149352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 193.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H11N.
