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Molecule
4-Propoxybenzenamine
CAS: 4469-80-1 · C9H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4469-80-1
- Molecular Formula
- C9H13NO
- Molecular Mass
- 151.21 g/mol
Identifiers
CAS Registry Number
4469-80-1
SMILES
CCCOc1ccc(N)cc1
InChI Key
DWOIGSLSPPLRKO-UHFFFAOYSA-N
InChI
InChI=1S/C9H13NO/c1-2-7-11-9-5-3-8(10)4-6-9/h3-6H,2,7,10H2,1H3
Names and Synonyms
- 4-Propoxybenzenamine Systematic Name
- Benzenamine, 4-propoxy- Synonym
- Aniline, p-propoxy- Synonym
- 4-Propoxybenzenamine Synonym
- 4-Propoxyaniline Synonym
- p-Propoxyaniline Synonym
- 4-(Propyloxy)aniline Synonym
- 4-Propoxyphenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.21 g/mol | CAS Common Chemistry |
| 151.209 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C(N)C=C1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO/c1-2-7-11-9-5-3-8(10)4-6-9/h3-6H,2,7,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DWOIGSLSPPLRKO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 265-267 °C | CAS Common Chemistry |
| Name | 4-Propoxybenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 2.0576 | RDKit |
| Molar Refractivity | 46.64040000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 151.099714036 g/mol | RDKit |
| Boiling Point | 137 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 151.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13NO.
