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Molecule
N-[3-[Bis(2-Hydroxyethyl)Amino]Phenyl]Acetamide
CAS: 92-02-4 · C12H18N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 92-02-4
- Molecular Formula
- C12H18N2O3
- Molecular Mass
- 238.29 g/mol
Identifiers
CAS Registry Number
92-02-4
SMILES
CC(O)=Nc1cccc(N(CCO)CCO)c1
InChI Key
BPAFLIGSSPTQHU-UHFFFAOYSA-N
InChI
InChI=1S/C12H18N2O3/c1-10(17)13-11-3-2-4-12(9-11)14(5-7-15)6-8-16/h2-4,9,15-16H,5-8H2,1H3,(H,13,17)
Names and Synonyms
- N-[3-[Bis(2-Hydroxyethyl)Amino]Phenyl]Acetamide Synonym
- Acetamide, N-[3-[bis(2-hydroxyethyl)amino]phenyl]- Synonym
- Acetanilide, 3′-[bis(2-hydroxyethyl)amino]- Synonym
- N-[3-[Bis(2-hydroxyethyl)amino]phenyl]acetamide Synonym
- 3′-[Bis(2-hydroxyethyl)amino]acetanilide Synonym
- 3-Acetylamino-N,N-di(β-hydroxyethyl)aniline Synonym
- m-[Bis(2-hydroxyethyl)amino]acetanilide Synonym
- N,N-Bis(β-hydroxyethyl)-m-(acetylamino)aniline Synonym
- 3-Acetamido-N,N-bis(2-hydroxyethyl)aniline Synonym
- 3-(Acetylamino)-N,N-bis(2-hydroxyethyl)aniline Synonym
- m-Acetamido-N,N-bis(2-hydroxyethyl)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.29 g/mol | CAS Common Chemistry |
| 238.28699999999992 g/mol | RDKit | |
| 238.287 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=CC(=C1)N(CCO)CCO)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18N2O3/c1-10(17)13-11-3-2-4-12(9-11)14(5-7-15)6-8-16/h2-4,9,15-16H,5-8H2,1H3,(H,13,17) | CAS Common Chemistry |
| InChI Key | InChIKey=BPAFLIGSSPTQHU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116 °C @ Solvent: Water | CAS Common Chemistry |
| Name | N-[3-[Bis(2-hydroxyethyl)amino]phenyl]acetamide | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 76.29 Ų | RDKit |
| 76.06 Ų | chempirical lib | |
| LogP | 1.0854999999999997 | RDKit |
| 1.0855 | RDKit | |
| Molar Refractivity | 68.22440000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 238.131742436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 238.29 g/mol. Edit any field — others recompute live.
