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Molecule
2,6-Bis[(2-Hydroxyethyl)Amino]Toluene
CAS: 149330-25-6 · C11H18N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 149330-25-6
- Molecular Formula
- C11H18N2O2
- Molecular Mass
- 210.28 g/mol
Identifiers
CAS Registry Number
149330-25-6
SMILES
Cc1c(NCCO)cccc1NCCO
InChI Key
FGYCMSFOZIRDLN-UHFFFAOYSA-N
InChI
InChI=1S/C11H18N2O2/c1-9-10(12-5-7-14)3-2-4-11(9)13-6-8-15/h2-4,12-15H,5-8H2,1H3
Names and Synonyms
- 2,6-Bis[(2-Hydroxyethyl)Amino]Toluene Systematic Name
- Ethanol, 2,2′-[(2-methyl-1,3-phenylene)diimino]bis- Synonym
- 2,2′-[(2-Methyl-1,3-phenylene)diimino]bis[ethanol] Synonym
- 2,6-Bis[(2-hydroxyethyl)amino]toluene Synonym
- HC Purple BS Synonym
- 2,6-Bis(2′-hydroxyethylamino)-1-methylbenzene Synonym
- 2-([3-[(2-Hydroxyethyl)amino]-2-methylphenyl]amino)ethanol Synonym
- 2,6-Bis(β-hydroxyethylamino)toluene Synonym
- 2,2′-((2-Methyl-1,3-phenylene)bis(azanediyl))diethanol Synonym
- 2-[3-(2-Hydroxyethylamino)-2-methylanilino]ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.28 g/mol | CAS Common Chemistry |
| 210.277 g/mol | RDKit | |
| Canonical SMILES | OCCNC1=CC=CC(NCCO)=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C11H18N2O2/c1-9-10(12-5-7-14)3-2-4-11(9)13-6-8-15/h2-4,12-15H,5-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FGYCMSFOZIRDLN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-Bis[(2-hydroxyethyl)amino]toluene | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 64.52 Ų | RDKit |
| LogP | 0.8034199999999998 | RDKit |
| 0.8034 | RDKit | |
| Molar Refractivity | 62.330000000000034 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 210.136827816 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 |
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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.
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MW = 210.28 g/mol. Edit any field — others recompute live.
