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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
Names and Synonyms:
3-Methyl-N-Ethyl-N-(Β-Hydroxyethyl)Aniline
Ethanol, 2-[ethyl(3-methylphenyl)amino]-
Ethanol, 2-(N-ethyl-m-toluidino)-
2-[Ethyl(3-methylphenyl)amino]ethanol
2-(N-Ethyl-m-toluidino)ethanol
N-Ethyl-N-(2-hydroxyethyl)-3-methylaniline
3-Methyl-N-ethyl-N-(β-hydroxyethyl)aniline
N-Ethyl-N-(β-hydroxyethyl)-m-toluidine
N-Ethyl-N-(2-hydroxyethyl)-m-toluidine
NSC 89746
2-(N-Ethyl-3-methylanilino)ethanol
2-[Ethyl(3-methylphenyl)amino]ethan-1-ol
2-(Ethyl(m-tolyl)amino)ethanol
Identifiers:
SMILES:
CCN(CCO)c1cccc(C)c1
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
Key Properties
Boiling Point
128-133 °C @ Press: 3 Torr
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 | 179.26 g/mol | CAS Common Chemistry |
| 179.26299999999998 g/mol | RDKit | |
| 179.131014164 g/mol | RDKit | |
| Boiling Point | 128-133 °C @ Press: 3 Torr | CAS Common Chemistry |
| 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 |
| LogP | 1.81362 | RDKit |
| Molar Refractivity | 56.151800000000044 | RDKit |
