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Molecule
1,3-Bis(2,4-Diaminophenoxy)Propane Tetrahydrochloride
CAS: 74918-21-1 · C15H24Cl4N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 74918-21-1
- Molecular Formula
- C15H24Cl4N4O2
- Molecular Mass
- 434.20 g/mol
Identifiers
CAS Registry Number
74918-21-1
SMILES
Cl.Cl.Cl.Cl.Nc1ccc(OCCCOc2ccc(N)cc2N)c(N)c1
InChI Key
UXPUOLAAWYPPLE-UHFFFAOYSA-N
InChI
InChI=1S/C15H20N4O2.4ClH/c16-10-2-4-14(12(18)8-10)20-6-1-7-21-15-5-3-11(17)9-13(15)19;;;;/h2-5,8-9H,1,6-7,16-19H2;4*1H
Names and Synonyms
- 1,3-Bis(2,4-Diaminophenoxy)Propane Tetrahydrochloride Systematic Name
- 1,3-Benzenediamine, 4,4′-[1,3-propanediylbis(oxy)]bis-, hydrochloride (1:4) Synonym
- 1,3-Benzenediamine, 4,4′-[1,3-propanediylbis(oxy)]bis-, tetrahydrochloride Synonym
- 1,3-Bis(2,4-diaminophenoxy)propane tetrahydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 434.20 g/mol | CAS Common Chemistry |
| 434.1950000000002 g/mol | RDKit | |
| 434.195 g/mol | RDKit | |
| 434.183 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O(C1=CC=C(N)C=C1N)CCCOC2=CC=C(N)C=C2N | CAS Common Chemistry |
| InChI | InChI=1S/C15H20N4O2.4ClH/c16-10-2-4-14(12(18)8-10)20-6-1-7-21-15-5-3-11(17)9-13(15)19;;;;/h2-5,8-9H,1,6-7,16-19H2;4*1H | CAS Common Chemistry |
| InChI Key | InChIKey=UXPUOLAAWYPPLE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Bis(2,4-diaminophenoxy)propane tetrahydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 122.53999999999999 Ų | RDKit |
| 122.54 Ų | RDKit | |
| LogP | 3.5505000000000004 | RDKit |
| 3.5505 | RDKit | |
| Molar Refractivity | 115.1326 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 432.06533672800003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 434.20 g/mol. Edit any field — others recompute live.
