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1,3-Bis(2,4-Diaminophenoxy)Propane
CAS: 81892-72-0 | C15H20N4O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
81892-72-0
Molecular Formula:
C15H20N4O2
Molecular Mass:
288.35 g/mol
Names and Synonyms:
1,3-Bis(2,4-Diaminophenoxy)Propane
1,3-Benzenediamine, 4,4′-[1,3-propanediylbis(oxy)]bis-
m-Phenylenediamine, 4,4′-(trimethylenedioxy)bis-
4,4′-[1,3-Propanediylbis(oxy)]bis[1,3-benzenediamine]
1,3-Bis(2,4-diaminophenoxy)propane
1,3-Di(2,4-diaminophenoxy)propane
Identifiers:
SMILES:
Nc1ccc(OCCCOc2ccc(N)cc2N)c(N)c1
InChI:
InChI=1S/C15H20N4O2/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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.35 g/mol | CAS Common Chemistry |
| 288.35100000000006 g/mol | RDKit | |
| 288.15862588 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C(N)C=C1N)CCCOC2=CC=C(N)C=C2N | CAS Common Chemistry |
| InChI | InChI=1S/C15H20N4O2/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 | CAS Common Chemistry |
| InChI Key | InChIKey=MWKPYVXITDAZLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Bis(2,4-diaminophenoxy)propane | CAS Common Chemistry |
| Heavy Atom Count | 21 | 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 | 1.8632999999999995 | RDKit |
| Molar Refractivity | 86.1406 | RDKit |
