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Molecule
Benzenemethanamine, N-(2-Chloroethyl)-N-(Phenylmethyl)-, Hydrochloride (1:1)
CAS: 55-43-6 · C16H19Cl2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55-43-6
- Molecular Formula
- C16H19Cl2N
- Molecular Mass
- 296.24 g/mol
Identifiers
CAS Registry Number
55-43-6
SMILES
Cl.ClCCN(Cc1ccccc1)Cc1ccccc1
InChI Key
LZXCEBPGNFLHEQ-UHFFFAOYSA-N
InChI
InChI=1S/C16H18ClN.ClH/c17-11-12-18(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16;/h1-10H,11-14H2;1H
Names and Synonyms
- Benzenemethanamine, N-(2-Chloroethyl)-N-(Phenylmethyl)-, Hydrochloride (1:1) Systematic Name
- Benzenemethanamine, N-(2-chloroethyl)-N-(phenylmethyl)-, hydrochloride (1:1) Synonym
- Dibenzylamine, N-(2-chloroethyl)-, hydrochloride Synonym
- Benzenemethanamine, N-(2-chloroethyl)-N-(phenylmethyl)-, hydrochloride Synonym
- N-(2-Chloroethyl)dibenzylamine hydrochloride Synonym
- Dibenamine hydrochloride Synonym
- (N,N-Dibenzylamino)ethyl chloride hydrochloride Synonym
- N,N-Dibenzyl-β-chloroethylamine hydrochloride Synonym
- (β-Chloroethyl)dibenzylamine hydrochloride Synonym
- Sympatholytin Synonym
- 2-(Dibenzylamino)ethyl chloride hydrochloride Synonym
- (2-Chloroethyl)dibenzylamine hydrochloride Synonym
- N,N-Dibenzyl-2-chloroethanamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.24 g/mol | CAS Common Chemistry |
| 296.24100000000004 g/mol | RDKit | |
| 296.241 g/mol | RDKit | |
| 296.235 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClCCN(CC=1C=CC=CC1)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H18ClN.ClH/c17-11-12-18(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16;/h1-10H,11-14H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=LZXCEBPGNFLHEQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192 °C | CAS Common Chemistry |
| Name | Benzenemethanamine, N-(2-chloroethyl)-N-(phenylmethyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 4.349400000000004 | RDKit |
| 4.3494 | RDKit | |
| Molar Refractivity | 84.96600000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 295.089454968 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 296.24 g/mol. Edit any field — others recompute live.
