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Molecule
3-Methyl-N-Ethyl-N-(Β-Hydroxyethyl)Aniline
CAS: 91-88-3 · C11H17NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 91-88-3
- Molecular Formula
- C11H17NO
- Molecular Mass
- 179.26 g/mol
Identifiers
CAS Registry Number
91-88-3
SMILES
CCN(CCO)c1cccc(C)c1
InChI Key
KRNUKKZDGDAWBF-UHFFFAOYSA-N
InChI
InChI=1S/C11H17NO/c1-3-12(7-8-13)11-6-4-5-10(2)9-11/h4-6,9,13H,3,7-8H2,1-2H3
Names and Synonyms
- 3-Methyl-N-Ethyl-N-(Β-Hydroxyethyl)Aniline Synonym
- Ethanol, 2-[ethyl(3-methylphenyl)amino]- Synonym
- Ethanol, 2-(N-ethyl-m-toluidino)- Synonym
- 2-[Ethyl(3-methylphenyl)amino]ethanol Synonym
- 2-(N-Ethyl-m-toluidino)ethanol Synonym
- N-Ethyl-N-(2-hydroxyethyl)-3-methylaniline Synonym
- 3-Methyl-N-ethyl-N-(β-hydroxyethyl)aniline Synonym
- N-Ethyl-N-(β-hydroxyethyl)-m-toluidine Synonym
- N-Ethyl-N-(2-hydroxyethyl)-m-toluidine Synonym
- NSC 89746 Synonym
- 2-(N-Ethyl-3-methylanilino)ethanol Synonym
- 2-[Ethyl(3-methylphenyl)amino]ethan-1-ol Synonym
- 2-(Ethyl(m-tolyl)amino)ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.26 g/mol | CAS Common Chemistry |
| 179.26299999999998 g/mol | RDKit | |
| 179.263 g/mol | RDKit | |
| Canonical SMILES | OCCN(C1=CC=CC(=C1)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H17NO/c1-3-12(7-8-13)11-6-4-5-10(2)9-11/h4-6,9,13H,3,7-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KRNUKKZDGDAWBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methyl-N-ethyl-N-(β-hydroxyethyl)aniline | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| 23.24 Ų | chempirical lib | |
| LogP | 1.81362 | RDKit |
| 1.8136 | RDKit | |
| Molar Refractivity | 56.151800000000044 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 179.131014164 g/mol | RDKit |
| Boiling Point | 128-133 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 179.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H17NO.
