Back to Search
Molecule
3-(Methylphenylamino)-2-Propenal
CAS: 14189-82-3 · C10H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14189-82-3
- Molecular Formula
- C10H11NO
- Molecular Mass
- 161.20 g/mol
Identifiers
CAS Registry Number
14189-82-3
SMILES
CN(C=CC=O)c1ccccc1
InChI Key
YLMOTKLYENPQLK-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO/c1-11(8-5-9-12)10-6-3-2-4-7-10/h2-9H,1H3
Names and Synonyms
- 3-(Methylphenylamino)-2-Propenal Systematic Name
- 2-Propenal, 3-(methylphenylamino)- Synonym
- Acrolein, 3-(N-methylanilino)- Synonym
- 3-(Methylphenylamino)-2-propenal Synonym
- 3-(N-Methylanilino)acrolein Synonym
- 3-(N-Methyl-N-phenylamino)acrolein Synonym
- N-Methyl-N-phenyl-3-aminoacrolein Synonym
- 3-(Methylphenylamino)acrolein Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.20 g/mol | CAS Common Chemistry |
| 161.204 g/mol | RDKit | |
| Canonical SMILES | O=CC=CN(C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO/c1-11(8-5-9-12)10-6-3-2-4-7-10/h2-9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YLMOTKLYENPQLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166 °C (decomp) | CAS Common Chemistry |
| Name | 3-(Methylphenylamino)-2-propenal | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 1.8354 | RDKit |
| Molar Refractivity | 50.04900000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 161.084063972 g/mol | RDKit |
| Boiling Point | 144-145 °C @ 0.8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 161.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11NO.
