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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
Names and Synonyms:
3,4-Diethoxybenzeneethanamine
Benzeneethanamine, 3,4-diethoxy-
Phenethylamine, 3,4-diethoxy-
3,4-Diethoxybenzeneethanamine
2-(3,4-Diethoxyphenyl)ethylamine
3,4-Diethoxyphenethylamine
2-(3,4-Diethoxyphenyl)ethanamine
2-(3,4-Diethoxyphenyl)ethan-1-amine
Identifiers:
SMILES:
CCOc1ccc(CCN)cc1OCC
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
Key Properties
Boiling Point
162 °C @ Press: 13 Torr
CAS Common Chemistry
Density
1.04 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.29 g/mol | CAS Common Chemistry |
| 209.28899999999996 g/mol | RDKit | |
| 209.141578848 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0366 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 162 °C @ Press: 13 Torr | 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 |
| LogP | 1.9851999999999999 | RDKit |
| Molar Refractivity | 61.53840000000004 | RDKit |
