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Molecule
3-[(4-Formylphenyl)Methylamino]Propanenitrile
CAS: 94-21-3 · C11H12N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 94-21-3
- Molecular Formula
- C11H12N2O
- Molecular Mass
- 188.23 g/mol
Identifiers
CAS Registry Number
94-21-3
SMILES
CN(CCC#N)c1ccc(C=O)cc1
InChI Key
DNRTTXXWWAKULZ-UHFFFAOYSA-N
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
Names and Synonyms
- 3-[(4-Formylphenyl)Methylamino]Propanenitrile Systematic Name
- Propanenitrile, 3-[(4-formylphenyl)methylamino]- Synonym
- Propionitrile, 3-(p-formyl-N-methylanilino)- Synonym
- Benzaldehyde, p-[(2-cyanoethyl)methylamino]- Synonym
- 3-[(4-Formylphenyl)methylamino]propanenitrile Synonym
- 4-[(2-Cyanoethyl)methylamino]benzaldehyde Synonym
- 4-(N-Methyl-N-(2-cyanoethyl)amino)benzaldehyde Synonym
- N-Methyl-N-(2-cyanoethyl)-4-aminobenzaldehyde Synonym
- 4-(N-Methyl-N-(cyanoethyl)amino)benzaldehyde Synonym
- 4-Cyanoethylmethylaminobenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.23 g/mol | CAS Common Chemistry |
| 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 |
| 1.849 | RDKit | |
| Molar Refractivity | 55.32950000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 188.094963004 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 = 188.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12N2O.
