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Molecule
4-Propoxy-1,2-Benzenediamine
CAS: 56190-17-1 · C9H14N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56190-17-1
- Molecular Formula
- C9H14N2O
- Molecular Mass
- 166.22 g/mol
Identifiers
CAS Registry Number
56190-17-1
SMILES
CCCOc1ccc(N)c(N)c1
InChI Key
UUAOMJOZLSTWIP-UHFFFAOYSA-N
InChI
InChI=1S/C9H14N2O/c1-2-5-12-7-3-4-8(10)9(11)6-7/h3-4,6H,2,5,10-11H2,1H3
Names and Synonyms
- 4-Propoxy-1,2-Benzenediamine Synonym
- 1,2-Benzenediamine, 4-propoxy- Synonym
- 4-Propoxy-1,2-benzenediamine Synonym
- 4-Propoxy-o-phenylenediamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.22 g/mol | CAS Common Chemistry |
| 166.224 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C(N)C(N)=C1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N2O/c1-2-5-12-7-3-4-8(10)9(11)6-7/h3-4,6H,2,5,10-11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UUAOMJOZLSTWIP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Propoxy-1,2-benzenediamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.269999999999996 Ų | RDKit |
| 61.27 Ų | RDKit | |
| LogP | 1.6398 | RDKit |
| Molar Refractivity | 51.05280000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 166.110613068 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 |
|---|
200 ppm
180
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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.
External Resources
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MW = 166.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14N2O.
