Back to Search
2-(Butylphenylamino)Ethanol
CAS: 3046-94-4 | C12H19NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3046-94-4
Molecular Formula:
C12H19NO
Molecular Mass:
193.29 g/mol
Names and Synonyms:
2-(Butylphenylamino)Ethanol
Ethanol, 2-(butylphenylamino)-
Ethanol, 2-(N-butylanilino)-
2-(Butylphenylamino)ethanol
N-Hydroxyethyl-N-butylaniline
N-Butyl-N-(2-hydroxyethyl)aniline
2-(N-Butylanilino)ethanol
2-[Butyl(phenyl)amino]ethan-1-ol
Identifiers:
SMILES:
CCCCN(CCO)c1ccccc1
InChI:
InChI=1S/C12H19NO/c1-2-3-9-13(10-11-14)12-7-5-4-6-8-12/h4-8,14H,2-3,9-11H2,1H3
Key Properties
Boiling Point
143-145 °C @ Press: 1.5 Torr
CAS Common Chemistry
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 | 193.29 g/mol | CAS Common Chemistry |
| 193.29000000000002 g/mol | RDKit | |
| 193.146664228 g/mol | RDKit | |
| Boiling Point | 143-145 °C @ Press: 1.5 Torr | CAS Common Chemistry |
| Canonical SMILES | OCCN(C=1C=CC=CC1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H19NO/c1-2-3-9-13(10-11-14)12-7-5-4-6-8-12/h4-8,14H,2-3,9-11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PMRRSCWLXKOMSK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Butylphenylamino)ethanol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| LogP | 2.2854 | RDKit |
| Molar Refractivity | 60.648800000000044 | RDKit |
