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Molecule
Betahistine
CAS: 5638-76-6 · C8H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5638-76-6
- Molecular Formula
- C8H12N2
- Molecular Mass
- 136.20 g/mol
Identifiers
CAS Registry Number
5638-76-6
SMILES
CNCCc1ccccn1
InChI Key
UUQMNUMQCIQDMZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3
Names and Synonyms
- Betahistine Synonym
- 2-Pyridineethanamine, N-methyl- Synonym
- Pyridine, 2-[2-(methylamino)ethyl]- Synonym
- N-Methyl-2-pyridineethanamine Synonym
- Betahistine Synonym
- N-Methyl-2-pyridineethylamine Synonym
- [2-(2-Pyridyl)ethyl]methylamine Synonym
- β-Histine Synonym
- 2-(β-Methylaminoethyl)pyridine Synonym
- N-Methyl-2-(2-pyridinyl)ethanamine Synonym
- 2-(2-Methylaminoethyl)pyridine Synonym
- Methyl(2-pyridin-2-ylethyl)amine Synonym
- N-Methyl-N-[2-(2-pyridinyl)ethyl]amine Synonym
- N-Methyl-2-(2-pyridyl)ethylamine Synonym
- NSC 42617 Synonym
- Y-G 14 Synonym
- N-Methyl-N-[2-(pyridin-2-yl)ethyl]amine Synonym
- OBE 101 Synonym
- N-Methyl[2-(pyridin-2-yl)ethyl]amine Synonym
- N-[2-(2-Pyridyl)ethyl]-N-methylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.20 g/mol | CAS Common Chemistry |
| 136.19799999999995 g/mol | RDKit | |
| 136.198 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.984 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 113-114 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=CC1CCNC | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UUQMNUMQCIQDMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Betahistine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 24.92 Ų | RDKit |
| 24.39 Ų | chempirical lib | |
| LogP | 0.8434999999999999 | RDKit |
| 0.8435 | RDKit | |
| Molar Refractivity | 41.86770000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 136.100048384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 136.20 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12N2.
