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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
Names and Synonyms:
1,3-Bis(2,4-Diaminophenoxy)Propane Tetrahydrochloride
1,3-Benzenediamine, 4,4′-[1,3-propanediylbis(oxy)]bis-, hydrochloride (1:4)
1,3-Benzenediamine, 4,4′-[1,3-propanediylbis(oxy)]bis-, tetrahydrochloride
1,3-Bis(2,4-diaminophenoxy)propane tetrahydrochloride
Identifiers:
SMILES:
Cl.Cl.Cl.Cl.Nc1ccc(OCCCOc2ccc(N)cc2N)c(N)c1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 434.20 g/mol | CAS Common Chemistry |
| 434.1950000000002 g/mol | RDKit | |
| 432.06533672800003 g/mol | RDKit | |
| 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 |
| LogP | 3.5505000000000004 | RDKit |
| Molar Refractivity | 115.1326 | RDKit |
