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Molecule
3-[Ethyl(4-Formyl-3-Methylphenyl)Amino]Propanenitrile
CAS: 119-97-1 · C13H16N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 119-97-1
- Molecular Formula
- C13H16N2O
- Molecular Mass
- 216.28 g/mol
Identifiers
CAS Registry Number
119-97-1
SMILES
CCN(CCC#N)c1ccc(C=O)c(C)c1
InChI Key
VTXVKMVZEXXUIC-UHFFFAOYSA-N
InChI
InChI=1S/C13H16N2O/c1-3-15(8-4-7-14)13-6-5-12(10-16)11(2)9-13/h5-6,9-10H,3-4,8H2,1-2H3
Names and Synonyms
- 3-[Ethyl(4-Formyl-3-Methylphenyl)Amino]Propanenitrile Systematic Name
- Propanenitrile, 3-[ethyl(4-formyl-3-methylphenyl)amino]- Synonym
- Propionitrile, 3-(N-ethyl-4-formyl-m-toluidino)- Synonym
- o-Tolualdehyde, 4-[(2-cyanoethyl)ethylamino]- Synonym
- 3-[Ethyl(4-formyl-3-methylphenyl)amino]propanenitrile Synonym
- 2-Methyl-N-ethyl-N-(2-cyanoethyl)-4-aminobenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.28 g/mol | CAS Common Chemistry |
| 216.284 g/mol | RDKit | |
| Canonical SMILES | N#CCCN(C1=CC=C(C=O)C(=C1)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C13H16N2O/c1-3-15(8-4-7-14)13-6-5-12(10-16)11(2)9-13/h5-6,9-10H,3-4,8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VTXVKMVZEXXUIC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60-61 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 3-[Ethyl(4-formyl-3-methylphenyl)amino]propanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.1 Ų | RDKit |
| LogP | 2.5475000000000003 | RDKit |
| 2.5475 | RDKit | |
| Molar Refractivity | 64.68350000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 216.126263132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 216.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H16N2O.
