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Molecule
4-(1-Methylethoxy)Benzenamine
CAS: 7664-66-6 · C9H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7664-66-6
- Molecular Formula
- C9H13NO
- Molecular Mass
- 151.21 g/mol
Identifiers
CAS Registry Number
7664-66-6
SMILES
CC(C)Oc1ccc(N)cc1
InChI Key
MLNFMFAMNBGAQT-UHFFFAOYSA-N
InChI
InChI=1S/C9H13NO/c1-7(2)11-9-5-3-8(10)4-6-9/h3-7H,10H2,1-2H3
Names and Synonyms
- 4-(1-Methylethoxy)Benzenamine Synonym
- Benzenamine, 4-(1-methylethoxy)- Synonym
- Aniline, p-isopropoxy- Synonym
- 4-(1-Methylethoxy)benzenamine Synonym
- 4-Isopropoxyaniline Synonym
- p-Isopropoxyaniline Synonym
- 4-Isopropoxyphenylamine Synonym
- 4-[(1-Methylethyl)oxy]aniline 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)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO/c1-7(2)11-9-5-3-8(10)4-6-9/h3-7H,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MLNFMFAMNBGAQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 244 °C (decomp) | CAS Common Chemistry |
| Name | 4-(1-Methylethoxy)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 2.056 | RDKit |
| Molar Refractivity | 46.61840000000002 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 | 136 °C @ 19 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
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.
