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Molecule
4-[Ethyl(2-Hydroxyethyl)Amino]-2-Methylbenzaldehyde
CAS: 21850-52-2 · C12H17NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21850-52-2
- Molecular Formula
- C12H17NO2
- Molecular Mass
- 207.27 g/mol
Identifiers
CAS Registry Number
21850-52-2
SMILES
CCN(CCO)c1ccc(C=O)c(C)c1
InChI Key
QXOVGKFQCQCWIK-UHFFFAOYSA-N
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
Names and Synonyms
- 4-[Ethyl(2-Hydroxyethyl)Amino]-2-Methylbenzaldehyde Synonym
- Benzaldehyde, 4-[ethyl(2-hydroxyethyl)amino]-2-methyl- Synonym
- o-Tolualdehyde, 4-[ethyl(2-hydroxyethyl)amino]- Synonym
- 4-[Ethyl(2-hydroxyethyl)amino]-2-methylbenzaldehyde Synonym
- 2-Methyl-N-ethyl-N-(2-hydroxyethyl)-4-aminobenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.27 g/mol | CAS Common Chemistry |
| 207.27299999999997 g/mol | RDKit | |
| 207.273 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 |
| 40.31 Ų | chempirical lib | |
| LogP | 1.62612 | RDKit |
| 1.6261 | RDKit | |
| Molar Refractivity | 61.53930000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 207.125928784 g/mol | RDKit |
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 = 207.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H17NO2.
