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Molecule
4-[2-(Dimethylamino)Ethoxy]Benzenemethanamine
CAS: 20059-73-8 · C11H18N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20059-73-8
- Molecular Formula
- C11H18N2O
- Molecular Mass
- 194.28 g/mol
Identifiers
CAS Registry Number
20059-73-8
SMILES
CN(C)CCOc1ccc(CN)cc1
InChI Key
OBHPRQNPNGQGCK-UHFFFAOYSA-N
InChI
InChI=1S/C11H18N2O/c1-13(2)7-8-14-11-5-3-10(9-12)4-6-11/h3-6H,7-9,12H2,1-2H3
Names and Synonyms
- 4-[2-(Dimethylamino)Ethoxy]Benzenemethanamine Systematic Name
- Benzenemethanamine, 4-[2-(dimethylamino)ethoxy]- Synonym
- Benzylamine, p-[2-(dimethylamino)ethoxy]- Synonym
- 4-[2-(Dimethylamino)ethoxy]benzenemethanamine Synonym
- NSC 37857 Synonym
- 4-[2-(Dimethylamino)ethoxy]benzylamine Synonym
- 2-[4-(Aminomethyl)phenoxy]-N,N-dimethylethanamine Synonym
- [2-(4-Aminomethyl-phenoxy)-ethyl]-dimethyl-amine Synonym
- [4-[2-(Dimethylamino)ethoxy]phenyl]methanamine Synonym
- [2-[(4-Aminomethylphenyl)oxy]ethyl]dimethylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.28 g/mol | CAS Common Chemistry |
| 194.27799999999996 g/mol | RDKit | |
| 194.278 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C(C=C1)CN)CCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H18N2O/c1-13(2)7-8-14-11-5-3-10(9-12)4-6-11/h3-6H,7-9,12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OBHPRQNPNGQGCK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[2-(Dimethylamino)ethoxy]benzenemethanamine | 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 | 38.49 Ų | RDKit |
| 38.26 Ų | chempirical lib | |
| LogP | 1.0856999999999997 | RDKit |
| 1.0857 | RDKit | |
| Molar Refractivity | 58.38240000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 194.141913196 g/mol | RDKit |
| Boiling Point | 120-123 °C @ 0.3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 194.28 g/mol. Edit any field — others recompute live.
