Back to Search
Molecule
3-[(2-Hydroxyethyl)(3-Methylphenyl)Amino]Propanenitrile
CAS: 119-95-9 · C12H16N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 119-95-9
- Molecular Formula
- C12H16N2O
- Molecular Mass
- 204.27 g/mol
Identifiers
CAS Registry Number
119-95-9
SMILES
Cc1cccc(N(CCO)CCC#N)c1
InChI Key
OSNNWHRYDJYFJL-UHFFFAOYSA-N
InChI
InChI=1S/C12H16N2O/c1-11-4-2-5-12(10-11)14(8-9-15)7-3-6-13/h2,4-5,10,15H,3,7-9H2,1H3
Names and Synonyms
- 3-[(2-Hydroxyethyl)(3-Methylphenyl)Amino]Propanenitrile Systematic Name
- Propanenitrile, 3-[(2-hydroxyethyl)(3-methylphenyl)amino]- Synonym
- Propionitrile, 3-[N-(2-hydroxyethyl)-m-toluidino]- Synonym
- 3-[(2-Hydroxyethyl)(3-methylphenyl)amino]propanenitrile Synonym
- N-Cyanoethyl-N-oxyethyl-m-toluidine Synonym
- 3-[N-(2-Hydroxyethyl)-m-toluidino]propionitrile Synonym
- N-β-Cyanoethyl-N-β-hydroxyethyl-3-methylaniline Synonym
- N-(Cyanoethyl)-N-(hydroxyethyl)-m-toluidine Synonym
- N-(β-Cyanoethyl)-N-(β-hydroxyethyl)-M-toluidine Synonym
- N-(2-Cyanoethyl)-N-(2-hydroxyethyl)-m-toluidine Synonym
- NSC 329205 Synonym
- 3-((2-Hydroxyethyl)(m-tolyl)amino)propanenitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.27 g/mol | CAS Common Chemistry |
| 204.273 g/mol | RDKit | |
| Canonical SMILES | N#CCCN(C1=CC=CC(=C1)C)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C12H16N2O/c1-11-4-2-5-12(10-11)14(8-9-15)7-3-6-13/h2,4-5,10,15H,3,7-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OSNNWHRYDJYFJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-[(2-Hydroxyethyl)(3-methylphenyl)amino]propanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.26 Ų | RDKit |
| LogP | 1.7074 | RDKit |
| Molar Refractivity | 60.707800000000034 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 204.126263132 g/mol | RDKit |
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 = 204.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16N2O.
1H-Indole-3-methanamine, 5-methoxy-N,N-dimethyl-
CAS 16620-52-3
Benzaldehyde, 4-(4-methyl-1-piperazinyl)-
CAS 27913-99-1
1H-Indole-3-ethanamine, 5-methoxy-α-methyl-
CAS 1137-04-8
N-4-Piperidinylbenzamide
CAS 33953-37-6
1-(6-Amino-3,3-dimethyl-2H-indol-1-yl)ethanone
CAS 453562-71-5
(-)-N-Methylcytisine
CAS 486-86-2
