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4-Bromo-2,5-Dimethoxyphenethylamine
CAS: 66142-81-2 | C10H14BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
66142-81-2
Molecular Formula:
C10H14BrNO2
Molecular Mass:
260.13 g/mol
Names and Synonyms:
4-Bromo-2,5-Dimethoxyphenethylamine
Benzeneethanamine, 4-bromo-2,5-dimethoxy-
4-Bromo-2,5-dimethoxybenzeneethanamine
4-Bromo-2,5-dimethoxyphenethylamine
4-Bromo-2,5-dimethoxyphenylethylamine
2C-B
Nexus
Nexus (pharmaceutical)
2,5-Dimethoxy-4-bromophenethylamine
BDMPEA
4-Bromo-2,5-dimethoxy-β-phenethylamine
BDM
2-(4-Bromo-2,5-dimethoxyphenyl)ethan-1-amine
Identifiers:
SMILES:
COc1cc(CCN)c(OC)cc1Br
InChI:
InChI=1S/C10H14BrNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3
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 | 260.13 g/mol | CAS Common Chemistry |
| 260.131 g/mol | RDKit | |
| 259.020790788 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=C(OC)C(=CC1OC)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C10H14BrNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YMHOBZXQZVXHBM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-2,5-dimethoxyphenethylamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 |
| LogP | 1.9675000000000002 | RDKit |
| Molar Refractivity | 60.004400000000025 | RDKit |
