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Molecule
N-[3-[Bis(2-Hydroxyethyl)Amino]-4-Methoxyphenyl]Acetamide
CAS: 24530-67-4 · C13H20N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24530-67-4
- Molecular Formula
- C13H20N2O4
- Molecular Mass
- 268.31 g/mol
Identifiers
CAS Registry Number
24530-67-4
SMILES
COc1ccc(N=C(C)O)cc1N(CCO)CCO
InChI Key
UIQVGOZJVVAPOV-UHFFFAOYSA-N
InChI
InChI=1S/C13H20N2O4/c1-10(18)14-11-3-4-13(19-2)12(9-11)15(5-7-16)6-8-17/h3-4,9,16-17H,5-8H2,1-2H3,(H,14,18)
Names and Synonyms
- N-[3-[Bis(2-Hydroxyethyl)Amino]-4-Methoxyphenyl]Acetamide Synonym
- Acetamide, N-[3-[bis(2-hydroxyethyl)amino]-4-methoxyphenyl]- Synonym
- p-Acetanisidide, 3′-[bis(2-hydroxyethyl)amino]- Synonym
- N-[3-[Bis(2-hydroxyethyl)amino]-4-methoxyphenyl]acetamide Synonym
- 2-Methoxy-5-acetylamino-N,N-di(β-hydroxyethyl)aniline Synonym
- N,N-Bis(2-hydroxyethyl)-5-acetamido-2-methoxyaniline Synonym
- 3′-[Bis(2-hydroxyethyl)amino]-4′-methoxyacetanilide Synonym
- 2-[N,N-Di(2-hydroxyethyl)amino]-4-(acetylamino)anisole Synonym
- N-(3-(Bis(2-hydroxyethyl) amino)-4-methoxyphenyl)acetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.31 g/mol | CAS Common Chemistry |
| 268.31299999999993 g/mol | RDKit | |
| 268.313 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(OC)C(=C1)N(CCO)CCO)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H20N2O4/c1-10(18)14-11-3-4-13(19-2)12(9-11)15(5-7-16)6-8-17/h3-4,9,16-17H,5-8H2,1-2H3,(H,14,18) | CAS Common Chemistry |
| InChI Key | InChIKey=UIQVGOZJVVAPOV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[3-[Bis(2-hydroxyethyl)amino]-4-methoxyphenyl]acetamide | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 85.52000000000001 Ų | RDKit |
| 85.52 Ų | RDKit | |
| 85.29 Ų | chempirical lib | |
| LogP | 1.0940999999999999 | RDKit |
| 1.0941 | RDKit | |
| Molar Refractivity | 74.77640000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 268.14230712 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 268.31 g/mol. Edit any field — others recompute live.
