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Molecule
2C-H
CAS: 3600-86-0 · C10H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3600-86-0
- Molecular Formula
- C10H15NO2
- Molecular Mass
- 181.23 g/mol
Identifiers
CAS Registry Number
3600-86-0
SMILES
COc1ccc(OC)c(CCN)c1
InChI Key
WNCUVUUEJZEATP-UHFFFAOYSA-N
InChI
InChI=1S/C10H15NO2/c1-12-9-3-4-10(13-2)8(7-9)5-6-11/h3-4,7H,5-6,11H2,1-2H3
Names and Synonyms
- 2C-H Systematic Name
- Benzeneethanamine, 2,5-dimethoxy- Synonym
- Phenethylamine, 2,5-dimethoxy- Synonym
- 2,5-Dimethoxybenzeneethanamine Synonym
- 2,5-Dimethoxyphenethylamine Synonym
- 2-(2,5-Dimethoxyphenyl)ethylamine Synonym
- 2-Aminoethyl-2,5-dimethoxybenzene Synonym
- NSC 168525 Synonym
- 2-(2-Aminoethyl)-1,4-dimethoxybenzene Synonym
- 2-(2,5-Dimethoxyphenyl)ethanamine Synonym
- 2-(2,5-Dimethoxyphenyl)ethan-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.23 g/mol | CAS Common Chemistry |
| 181.23499999999996 g/mol | RDKit | |
| 181.235 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2C-H | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC=C(OC)C(=C1)CCN)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H15NO2/c1-12-9-3-4-10(13-2)8(7-9)5-6-11/h3-4,7H,5-6,11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WNCUVUUEJZEATP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Dimethoxyphenethylamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.480000000000004 Ų | RDKit |
| 44.48 Ų | RDKit | |
| LogP | 1.205 | RDKit |
| Molar Refractivity | 52.30440000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 181.11027872 g/mol | RDKit |
| Boiling Point | 148 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
External Resources
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MW = 181.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15NO2.
