Back to Search
3-[(4-Formylphenyl)Methylamino]Propanenitrile
CAS: 94-21-3 | C11H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94-21-3
Molecular Formula:
C11H12N2O
Molecular Mass:
188.23 g/mol
Names and Synonyms:
3-[(4-Formylphenyl)Methylamino]Propanenitrile
Propanenitrile, 3-[(4-formylphenyl)methylamino]-
Propionitrile, 3-(p-formyl-N-methylanilino)-
Benzaldehyde, p-[(2-cyanoethyl)methylamino]-
3-[(4-Formylphenyl)methylamino]propanenitrile
4-[(2-Cyanoethyl)methylamino]benzaldehyde
4-(N-Methyl-N-(2-cyanoethyl)amino)benzaldehyde
N-Methyl-N-(2-cyanoethyl)-4-aminobenzaldehyde
4-(N-Methyl-N-(cyanoethyl)amino)benzaldehyde
4-Cyanoethylmethylaminobenzaldehyde
Identifiers:
SMILES:
CN(CCC#N)c1ccc(C=O)cc1
InChI:
InChI=1S/C11H12N2O/c1-13(8-2-7-12)11-5-3-10(9-14)4-6-11/h3-6,9H,2,8H2,1H3
Key Properties
Melting Point
68-71 °C
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 | 188.23 g/mol | CAS Common Chemistry |
| 188.094963004 g/mol | RDKit | |
| Canonical SMILES | N#CCCN(C1=CC=C(C=O)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H12N2O/c1-13(8-2-7-12)11-5-3-10(9-14)4-6-11/h3-6,9H,2,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DNRTTXXWWAKULZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68-71 °C | CAS Common Chemistry |
| Name | 3-[(4-Formylphenyl)methylamino]propanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.1 Ų | RDKit |
| LogP | 1.84898 | RDKit |
| Molar Refractivity | 55.32950000000003 | RDKit |
