Back to Search
4-[Ethyl(2-Hydroxyethyl)Amino]-2-Methylbenzaldehyde
CAS: 21850-52-2 | C12H17NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21850-52-2
Molecular Formula:
C12H17NO2
Molecular Mass:
207.27 g/mol
Names and Synonyms:
4-[Ethyl(2-Hydroxyethyl)Amino]-2-Methylbenzaldehyde
Benzaldehyde, 4-[ethyl(2-hydroxyethyl)amino]-2-methyl-
o-Tolualdehyde, 4-[ethyl(2-hydroxyethyl)amino]-
4-[Ethyl(2-hydroxyethyl)amino]-2-methylbenzaldehyde
2-Methyl-N-ethyl-N-(2-hydroxyethyl)-4-aminobenzaldehyde
Identifiers:
SMILES:
CCN(CCO)c1ccc(C=O)c(C)c1
InChI:
InChI=1S/C12H17NO2/c1-3-13(6-7-14)12-5-4-11(9-15)10(2)8-12/h4-5,8-9,14H,3,6-7H2,1-2H3
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 | 207.27 g/mol | CAS Common Chemistry |
| 207.27299999999997 g/mol | RDKit | |
| 207.125928784 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(C=C1C)N(CC)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C12H17NO2/c1-3-13(6-7-14)12-5-4-11(9-15)10(2)8-12/h4-5,8-9,14H,3,6-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QXOVGKFQCQCWIK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[Ethyl(2-hydroxyethyl)amino]-2-methylbenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.54 Ų | RDKit |
| LogP | 1.62612 | RDKit |
| Molar Refractivity | 61.53930000000004 | RDKit |
