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Molecule
3,4-Diethoxybenzeneethanamine
CAS: 61381-04-2 · C12H19NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 61381-04-2
- Molecular Formula
- C12H19NO2
- Molecular Mass
- 209.29 g/mol
Identifiers
CAS Registry Number
61381-04-2
SMILES
CCOc1ccc(CCN)cc1OCC
InChI Key
YOUNXJAJHCCMNK-UHFFFAOYSA-N
InChI
InChI=1S/C12H19NO2/c1-3-14-11-6-5-10(7-8-13)9-12(11)15-4-2/h5-6,9H,3-4,7-8,13H2,1-2H3
Names and Synonyms
- 3,4-Diethoxybenzeneethanamine Systematic Name
- Benzeneethanamine, 3,4-diethoxy- Synonym
- Phenethylamine, 3,4-diethoxy- Synonym
- 3,4-Diethoxybenzeneethanamine Synonym
- 2-(3,4-Diethoxyphenyl)ethylamine Synonym
- 3,4-Diethoxyphenethylamine Synonym
- 2-(3,4-Diethoxyphenyl)ethanamine Synonym
- 2-(3,4-Diethoxyphenyl)ethan-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.29 g/mol | CAS Common Chemistry |
| 209.28899999999996 g/mol | RDKit | |
| 209.289 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0366 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O(C1=CC=C(C=C1OCC)CCN)CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H19NO2/c1-3-14-11-6-5-10(7-8-13)9-12(11)15-4-2/h5-6,9H,3-4,7-8,13H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YOUNXJAJHCCMNK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4-Diethoxybenzeneethanamine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.480000000000004 Ų | RDKit |
| 44.48 Ų | RDKit | |
| LogP | 1.9851999999999999 | RDKit |
| 1.9852 | RDKit | |
| Molar Refractivity | 61.53840000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 209.141578848 g/mol | RDKit |
| Boiling Point | 162 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 209.29 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
