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Molecule
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
Identifiers
CAS Registry Number
15403-56-2
SMILES
CNc1ccc(NC(C)C)c2c1C(=O)c1ccccc1C2=O
InChI Key
VPUMFVBIIVCLPO-UHFFFAOYSA-N
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
Names and Synonyms
- 1-(Methylamino)-4-[(1-Methylethyl)Amino]-9,10-Anthracenedione Systematic Name
- 9,10-Anthracenedione, 1-(methylamino)-4-[(1-methylethyl)amino]- Synonym
- Anthraquinone, 1-(isopropylamino)-4-(methylamino)- Synonym
- 1-(Methylamino)-4-[(1-methylethyl)amino]-9,10-anthracenedione Synonym
- C.I. Solvent Blue 102 Synonym
- Solvent Blue 102 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.35 g/mol | CAS Common Chemistry |
| 294.35400000000004 g/mol | RDKit | |
| 294.354 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 |
| 58.2 Ų | RDKit | |
| LogP | 3.3240000000000016 | RDKit |
| 3.324 | RDKit | |
| Molar Refractivity | 88.05440000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 294.13682781599994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 294.35 g/mol. Edit any field — others recompute live.
