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Molecule
2,5-Dimethoxybenzenemethanamine
CAS: 3275-95-4 · C9H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3275-95-4
- Molecular Formula
- C9H13NO2
- Molecular Mass
- 167.21 g/mol
Identifiers
CAS Registry Number
3275-95-4
SMILES
COc1ccc(OC)c(CN)c1
InChI Key
UWMCHDDHXMFKMA-UHFFFAOYSA-N
InChI
InChI=1S/C9H13NO2/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-5H,6,10H2,1-2H3
Names and Synonyms
- 2,5-Dimethoxybenzenemethanamine Systematic Name
- Benzenemethanamine, 2,5-dimethoxy- Synonym
- Benzylamine, 2,5-dimethoxy- Synonym
- 2,5-Dimethoxybenzenemethanamine Synonym
- 2,5-Dimethoxybenzylamine Synonym
- Zilain Synonym
- (2,5-Dimethoxyphenyl)methanamine Synonym
- 1-Aminomethyl-2,5-dimethoxybenzene Synonym
- 2-(Aminomethyl)-1,4-dimethoxybenzene Synonym
- 1-(2,5-Dimethoxyphenyl)methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.21 g/mol | CAS Common Chemistry |
| 167.20799999999997 g/mol | RDKit | |
| 167.208 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 |
| 44.48 Ų | RDKit | |
| LogP | 1.1625 | RDKit |
| Molar Refractivity | 47.43740000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 167.094628656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 167.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13NO2.
