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Molecule
4-(Octyloxy)Benzenamine
CAS: 39905-45-8 · C14H23NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39905-45-8
- Molecular Formula
- C14H23NO
- Molecular Mass
- 221.34 g/mol
Identifiers
CAS Registry Number
39905-45-8
SMILES
CCCCCCCCOc1ccc(N)cc1
InChI Key
ACYGZCHBIGKPGR-UHFFFAOYSA-N
InChI
InChI=1S/C14H23NO/c1-2-3-4-5-6-7-12-16-14-10-8-13(15)9-11-14/h8-11H,2-7,12,15H2,1H3
Names and Synonyms
- 4-(Octyloxy)Benzenamine Synonym
- Benzenamine, 4-(octyloxy)- Synonym
- 4-(Octyloxy)benzenamine Synonym
- 4-(Octyloxy)aniline Synonym
- p-Octyloxyaniline Synonym
- 4-Octyloxyphenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.34 g/mol | CAS Common Chemistry |
| 221.34400000000002 g/mol | RDKit | |
| 221.344 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C(N)C=C1)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H23NO/c1-2-3-4-5-6-7-12-16-14-10-8-13(15)9-11-14/h8-11H,2-7,12,15H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ACYGZCHBIGKPGR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Octyloxy)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 4.008100000000002 | RDKit |
| 4.0081 | RDKit | |
| 3.74 | chempirical lib | |
| Molar Refractivity | 69.72540000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 221.177964356 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 221.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H23NO.
