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Molecule
N-1-Naphthylethylenediamine Dihydrochloride
CAS: 1465-25-4 · C12H16Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1465-25-4
- Molecular Formula
- C12H16Cl2N2
- Molecular Mass
- 259.18 g/mol
Identifiers
CAS Registry Number
1465-25-4
SMILES
Cl.Cl.NCCNc1cccc2ccccc12
InChI Key
MZNYWPRCVDMOJG-UHFFFAOYSA-N
InChI
InChI=1S/C12H14N2.2ClH/c13-8-9-14-12-7-3-5-10-4-1-2-6-11(10)12;;/h1-7,14H,8-9,13H2;2*1H
Names and Synonyms
- N-1-Naphthylethylenediamine Dihydrochloride Synonym
- 1,2-Ethanediamine, N1-1-naphthalenyl-, hydrochloride (1:2) Synonym
- 1,2-Ethanediamine, N-1-naphthalenyl-, dihydrochloride Synonym
- Ethylenediamine, N-1-naphthyl-, dihydrochloride Synonym
- N-1-Naphthylethylenediamine dihydrochloride Synonym
- Bratton-Marshall reagent Synonym
- Reagents, Bratton-Marshall Synonym
- N-(1-Naphthyl)ethylendiamine dihydrochloride Synonym
- NEDA Synonym
- NEDA (amine) Synonym
- N-Naphthylethylenediamine dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.18 g/mol | CAS Common Chemistry |
| 259.18000000000006 g/mol | RDKit | |
| 259.174 g/mol | chempirical lib | |
| Canonical SMILES | Cl.NCCNC1=CC=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N2.2ClH/c13-8-9-14-12-7-3-5-10-4-1-2-6-11(10)12;;/h1-7,14H,8-9,13H2;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=MZNYWPRCVDMOJG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 188-190 °C | CAS Common Chemistry |
| Name | N-1-Naphthylethylenediamine dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 38.05 Ų | RDKit |
| LogP | 3.054000000000001 | RDKit |
| 3.054 | RDKit | |
| Molar Refractivity | 75.98810000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 258.069053872 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.
External Resources
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MW = 259.18 g/mol. Edit any field — others recompute live.
