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Molecule
N-[3-[(2-Cyanoethyl)Amino]-4-Methoxyphenyl]Acetamide
CAS: 26408-28-6 · C12H15N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26408-28-6
- Molecular Formula
- C12H15N3O2
- Molecular Mass
- 233.27 g/mol
Identifiers
CAS Registry Number
26408-28-6
SMILES
COc1ccc(N=C(C)O)cc1NCCC#N
InChI Key
OVTCINJDJPHUBX-UHFFFAOYSA-N
InChI
InChI=1S/C12H15N3O2/c1-9(16)15-10-4-5-12(17-2)11(8-10)14-7-3-6-13/h4-5,8,14H,3,7H2,1-2H3,(H,15,16)
Names and Synonyms
- N-[3-[(2-Cyanoethyl)Amino]-4-Methoxyphenyl]Acetamide Synonym
- Acetamide, N-[3-[(2-cyanoethyl)amino]-4-methoxyphenyl]- Synonym
- p-Acetanisidide, 3′-[(2-cyanoethyl)amino]- Synonym
- N-[3-[(2-Cyanoethyl)amino]-4-methoxyphenyl]acetamide Synonym
- 5-Acetamido-N-(2-cyanoethyl)-2-methoxyaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.27 g/mol | CAS Common Chemistry |
| 233.271 g/mol | RDKit | |
| Canonical SMILES | N#CCCNC1=CC(=CC=C1OC)NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H15N3O2/c1-9(16)15-10-4-5-12(17-2)11(8-10)14-7-3-6-13/h4-5,8,14H,3,7H2,1-2H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=OVTCINJDJPHUBX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[3-[(2-Cyanoethyl)amino]-4-methoxyphenyl]acetamide | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.64 Ų | RDKit |
| LogP | 2.628680000000001 | RDKit |
| 2.6287 | RDKit | |
| Molar Refractivity | 67.11150000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 233.11642672 g/mol | RDKit |
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 = 233.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15N3O2.
