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2,5-Dimethoxybenzenemethanamine
CAS: 3275-95-4 | C9H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3275-95-4
Molecular Formula:
C9H13NO2
Molecular Mass:
167.21 g/mol
Names and Synonyms:
2,5-Dimethoxybenzenemethanamine
Benzenemethanamine, 2,5-dimethoxy-
Benzylamine, 2,5-dimethoxy-
2,5-Dimethoxybenzenemethanamine
2,5-Dimethoxybenzylamine
Zilain
(2,5-Dimethoxyphenyl)methanamine
1-Aminomethyl-2,5-dimethoxybenzene
2-(Aminomethyl)-1,4-dimethoxybenzene
1-(2,5-Dimethoxyphenyl)methanamine
Identifiers:
SMILES:
COc1ccc(OC)c(CN)c1
InChI:
InChI=1S/C9H13NO2/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-5H,6,10H2,1-2H3
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 | 167.21 g/mol | CAS Common Chemistry |
| 167.20799999999997 g/mol | RDKit | |
| 167.094628656 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C(OC)C(=C1)CN)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO2/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-5H,6,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UWMCHDDHXMFKMA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Dimethoxybenzenemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.480000000000004 Ų | RDKit |
| LogP | 1.1625 | RDKit |
| Molar Refractivity | 47.43740000000002 | RDKit |
