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Molecule
(±)-Brompheniramine
CAS: 86-22-6 · C16H19BrN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 86-22-6
- Molecular Formula
- C16H19BrN2
- Molecular Mass
- 319.25 g/mol
Identifiers
CAS Registry Number
86-22-6
SMILES
CN(C)CCC(c1ccc(Br)cc1)c1ccccn1
InChI Key
ZDIGNSYAACHWNL-UHFFFAOYSA-N
InChI
InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3
Names and Synonyms
- (±)-Brompheniramine Common Name
- 2-Pyridinepropanamine, γ-(4-bromophenyl)-N,N-dimethyl- Synonym
- Pyridine, 2-[p-bromo-α-[2-(dimethylamino)ethyl]benzyl]- Synonym
- γ-(4-Bromophenyl)-N,N-dimethyl-2-pyridinepropanamine Synonym
- 2-[p-Bromo-α-(2-dimethylaminoethyl)benzyl]pyridine Synonym
- 1-(p-Bromophenyl)-1-(2-pyridyl)-3-dimethylaminopropane Synonym
- 3-(p-Bromophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine Synonym
- Brompheniramine Synonym
- Parabromdylamine Synonym
- Bromopheniramine Synonym
- Parabromodylamine Synonym
- (±)-Brompheniramine Synonym
- Bromphen Synonym
- [3-(4-Bromo-phenyl)-3-pyridin-2-yl-propyl]-dimethyl-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 319.25 g/mol | CAS Common Chemistry |
| 319.246 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(C=C1)C(C2=NC=CC=C2)CCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZDIGNSYAACHWNL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | (±)-Brompheniramine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 16.130000000000003 Ų | RDKit |
| 16.13 Ų | RDKit | |
| 15.37 Ų | chempirical lib | |
| LogP | 3.9277000000000024 | RDKit |
| 3.9277 | RDKit | |
| 3.95 | chempirical lib | |
| Molar Refractivity | 83.39300000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3125 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 318.07316070800005 g/mol | RDKit |
| Boiling Point | 147-152 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 319.25 g/mol. Edit any field — others recompute live.
