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Molecule
Variamine Blue
CAS: 3566-44-7 · C13H15ClN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3566-44-7
- Molecular Formula
- C13H15ClN2O
- Molecular Mass
- 250.73 g/mol
Identifiers
CAS Registry Number
3566-44-7
SMILES
COc1ccc(Nc2ccc(N)cc2)cc1.Cl
InChI Key
HPQQXLXIGHOKNZ-UHFFFAOYSA-N
InChI
InChI=1S/C13H14N2O.ClH/c1-16-13-8-6-12(7-9-13)15-11-4-2-10(14)3-5-11;/h2-9,15H,14H2,1H3;1H
Names and Synonyms
- Variamine Blue Common Name
- 1,4-Benzenediamine, N1-(4-methoxyphenyl)-, hydrochloride (1:1) Synonym
- p-Phenylenediamine, N-(p-methoxyphenyl)-, monohydrochloride Synonym
- 1,4-Benzenediamine, N-(4-methoxyphenyl)-, monohydrochloride Synonym
- Variamine Blue Synonym
- Variamine Blue B hydrochloride Synonym
- 4-Amino-4′-methoxydiphenylamine monohydrochloride Synonym
- N-(4-Methoxyphenyl)-p-phenylenediamine monohydrochloride Synonym
- 1-N-(4-Methoxyphenyl)benzene-1,4-diamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.73 g/mol | CAS Common Chemistry |
| 250.729 g/mol | RDKit | |
| 250.726 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O(C1=CC=C(C=C1)NC2=CC=C(N)C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H14N2O.ClH/c1-16-13-8-6-12(7-9-13)15-11-4-2-10(14)3-5-11;/h2-9,15H,14H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=HPQQXLXIGHOKNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Variamine Blue | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 47.28 Ų | RDKit |
| LogP | 3.4428000000000014 | RDKit |
| 3.4428 | RDKit | |
| Molar Refractivity | 74.37910000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 250.08729078 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 250.73 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H15ClN2O.
