Back to Search
4-(Octyloxy)Benzenamine
CAS: 39905-45-8 | C14H23NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39905-45-8
Molecular Formula:
C14H23NO
Molecular Mass:
221.34 g/mol
Names and Synonyms:
4-(Octyloxy)Benzenamine
Benzenamine, 4-(octyloxy)-
4-(Octyloxy)benzenamine
4-(Octyloxy)aniline
p-Octyloxyaniline
4-Octyloxyphenylamine
Identifiers:
SMILES:
CCCCCCCCOc1ccc(N)cc1
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
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 | 221.34 g/mol | CAS Common Chemistry |
| 221.34400000000002 g/mol | RDKit | |
| 221.177964356 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 |
| Molar Refractivity | 69.72540000000004 | RDKit |
