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Molecule
Tripelennamine Hydrochloride
CAS: 154-69-8 · C16H22ClN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 154-69-8
- Molecular Formula
- C16H22ClN3
- Molecular Mass
- 291.83 g/mol
Identifiers
CAS Registry Number
154-69-8
SMILES
CN(C)CCN(Cc1ccccc1)c1ccccn1.Cl
InChI Key
FSSICIQKZGUEAE-UHFFFAOYSA-N
InChI
InChI=1S/C16H21N3.ClH/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15;/h3-11H,12-14H2,1-2H3;1H
Names and Synonyms
- Tripelennamine Hydrochloride Common Name
- 1,2-Ethanediamine, N1,N1-dimethyl-N2-(phenylmethyl)-N2-2-pyridinyl-, hydrochloride (1:1) Synonym
- Pyridine, 2-[benzyl[2-(dimethylamino)ethyl]amino]-, monohydrochloride Synonym
- 1,2-Ethanediamine, N,N-dimethyl-N′-(phenylmethyl)-N′-2-pyridinyl-, monohydrochloride Synonym
- 2-[Benzyl[2-(dimethylamino)ethyl]amino]pyridine hydrochloride Synonym
- N-Benzyl-N′,N′-dimethyl-N-2-pyridylethylenediamine hydrochloride Synonym
- N,N-Dimethyl-N′-(2-pyridyl)-N′-benzylethylenediamine hydrochloride Synonym
- Pyribenzamine monohydrochloride Synonym
- Pyrinamine Synonym
- Stanzamine Synonym
- Piristin Synonym
- Tripelennamine monohydrochloride Synonym
- Dehistin monohydrochloride Synonym
- Pyribenzamine hydrochloride Synonym
- Tripelennamine hydrochloride Synonym
- Dehistin Synonym
- NIH 10186 Synonym
- ReCovr Synonym
- Vetobenzamina Synonym
- Vetibenzamine Synonym
- PBZ Synonym
- Azaron Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.83 g/mol | CAS Common Chemistry |
| 291.826 g/mol | RDKit | |
| 291.823 g/mol | chempirical lib | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.20 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | Cl.N=1C=CC=CC1N(CC=2C=CC=CC2)CCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H21N3.ClH/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15;/h3-11H,12-14H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=FSSICIQKZGUEAE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192-193 °C | CAS Common Chemistry |
| Name | Tripelennamine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 19.37 Ų | RDKit |
| 18.38 Ų | chempirical lib | |
| LogP | 3.0716000000000014 | RDKit |
| 3.0716 | RDKit | |
| Molar Refractivity | 87.53100000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3125 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 291.15022538399995 g/mol | RDKit |
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
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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.
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MW = 291.83 g/mol; density = 1.200 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H22ClN3.
