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Molecule
3-[(2-Hydroxyethyl)Phenylamino]Propanenitrile
CAS: 92-64-8 · C11H14N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 92-64-8
- Molecular Formula
- C11H14N2O
- Molecular Mass
- 190.25 g/mol
Identifiers
CAS Registry Number
92-64-8
SMILES
N#CCCN(CCO)c1ccccc1
InChI Key
WZJJWQVBLSPALW-UHFFFAOYSA-N
InChI
InChI=1S/C11H14N2O/c12-7-4-8-13(9-10-14)11-5-2-1-3-6-11/h1-3,5-6,14H,4,8-10H2
Names and Synonyms
- 3-[(2-Hydroxyethyl)Phenylamino]Propanenitrile Synonym
- Propanenitrile, 3-[(2-hydroxyethyl)phenylamino]- Synonym
- Propionitrile, 3-[N-(2-hydroxyethyl)anilino]- Synonym
- 3-[(2-Hydroxyethyl)phenylamino]propanenitrile Synonym
- N-β-Cyanoethyl-N-β-hydroxyethylaniline Synonym
- N-(2-Cyanoethyl)-N-(2-hydroxyethyl)aniline Synonym
- N-Cyanoethyl-N-hydroxyethylaniline Synonym
- N-Cyanoethyl-N-ethanolaniline Synonym
- 3-[(2-Hydroxyethyl)(phenyl)amino]propanenitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.25 g/mol | CAS Common Chemistry |
| 190.246 g/mol | RDKit | |
| Canonical SMILES | N#CCCN(C=1C=CC=CC1)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N2O/c12-7-4-8-13(9-10-14)11-5-2-1-3-6-11/h1-3,5-6,14H,4,8-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WZJJWQVBLSPALW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68 °C | CAS Common Chemistry |
| Name | 3-[(2-Hydroxyethyl)phenylamino]propanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.260000000000005 Ų | RDKit |
| 47.26 Ų | RDKit | |
| LogP | 1.39898 | RDKit |
| 1.399 | RDKit | |
| Molar Refractivity | 55.97080000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 190.110613068 g/mol | RDKit |
| Boiling Point | 205-207 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 190.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14N2O.
