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2-Ethoxybenzenemethanamine
CAS: 37806-29-4 | C9H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
37806-29-4
Molecular Formula:
C9H13NO
Molecular Mass:
151.21 g/mol
Names and Synonyms:
2-Ethoxybenzenemethanamine
Benzenemethanamine, 2-ethoxy-
2-Ethoxybenzenemethanamine
2-Ethoxybenzylamine
2-Ethoxyphenylmethylamine
(2-Ethoxyphenyl)methanamine
1-(2-Ethoxyphenyl)methanamine
Identifiers:
SMILES:
CCOc1ccccc1CN
InChI:
InChI=1S/C9H13NO/c1-2-11-9-6-4-3-5-8(9)7-10/h3-6H,2,7,10H2,1H3
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 | 151.21 g/mol | CAS Common Chemistry |
| 151.20899999999995 g/mol | RDKit | |
| 151.099714036 g/mol | RDKit | |
| Canonical SMILES | O(C=1C=CC=CC1CN)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO/c1-2-11-9-6-4-3-5-8(9)7-10/h3-6H,2,7,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LAUPTNYHVCVPFH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Ethoxybenzenemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 1.544 | RDKit |
| Molar Refractivity | 45.50240000000002 | RDKit |
