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Molecule
(±)-Pheniramine
CAS: 86-21-5 · C16H20N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 86-21-5
- Molecular Formula
- C16H20N2
- Molecular Mass
- 240.35 g/mol
Identifiers
CAS Registry Number
86-21-5
SMILES
CN(C)CCC(c1ccccc1)c1ccccn1
InChI Key
IJHNSHDBIRRJRN-UHFFFAOYSA-N
InChI
InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3
Names and Synonyms
- (±)-Pheniramine Common Name
- 2-Pyridinepropanamine, N,N-dimethyl-γ-phenyl- Synonym
- Pyridine, 2-[α-[2-(dimethylamino)ethyl]benzyl]- Synonym
- N,N-Dimethyl-γ-phenyl-2-pyridinepropanamine Synonym
- 2-[α-(2-Dimethylaminoethyl)benzyl]pyridine Synonym
- Pheniramine Synonym
- 1-Phenyl-1-(2-pyridyl)-3-di-methylaminopropane Synonym
- 3-Phenyl-3-(2-pyridyl)-N,N-dimethylpropylamine Synonym
- Prophenpyridamine Synonym
- Tripoton Synonym
- Pyriton Synonym
- (±)-Pheniramine Synonym
- Propheniramine Synonym
- NSC 47965 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.35 g/mol | CAS Common Chemistry |
| 240.35000000000002 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0081 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 181 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=CC1C(C=2C=CC=CC2)CCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IJHNSHDBIRRJRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | (±)-Pheniramine | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 3.1652000000000013 | RDKit |
| 3.1652 | RDKit | |
| 3.19 | chempirical lib | |
| Molar Refractivity | 75.69300000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3125 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 240.16264864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 240.35 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H20N2.
