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1-(Methylamino)-4-[(1-Methylethyl)Amino]-9,10-Anthracenedione
CAS: 15403-56-2 | C18H18N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15403-56-2
Molecular Formula:
C18H18N2O2
Molecular Mass:
294.35 g/mol
Names and Synonyms:
1-(Methylamino)-4-[(1-Methylethyl)Amino]-9,10-Anthracenedione
9,10-Anthracenedione, 1-(methylamino)-4-[(1-methylethyl)amino]-
Anthraquinone, 1-(isopropylamino)-4-(methylamino)-
1-(Methylamino)-4-[(1-methylethyl)amino]-9,10-anthracenedione
C.I. Solvent Blue 102
Solvent Blue 102
Identifiers:
SMILES:
CNc1ccc(NC(C)C)c2c1C(=O)c1ccccc1C2=O
InChI:
InChI=1S/C18H18N2O2/c1-10(2)20-14-9-8-13(19-3)15-16(14)18(22)12-7-5-4-6-11(12)17(15)21/h4-10,19-20H,1-3H3
Key Properties
Melting Point
216-217 °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 | 294.35 g/mol | CAS Common Chemistry |
| 294.35400000000004 g/mol | RDKit | |
| 294.13682781599994 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NC)C13)NC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H18N2O2/c1-10(2)20-14-9-8-13(19-3)15-16(14)18(22)12-7-5-4-6-11(12)17(15)21/h4-10,19-20H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VPUMFVBIIVCLPO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 216-217 °C | CAS Common Chemistry |
| Name | 1-(Methylamino)-4-[(1-methylethyl)amino]-9,10-anthracenedione | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 58.199999999999996 Ų | RDKit |
| LogP | 3.3240000000000016 | RDKit |
| Molar Refractivity | 88.05440000000004 | RDKit |
