Back to Search
Hordenine Hydrochloride
CAS: 6027-23-2 | C10H16ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6027-23-2
Molecular Formula:
C10H16ClNO
Molecular Mass:
201.70 g/mol
Names and Synonyms:
Hordenine Hydrochloride
Hordenine hydrochloride
N,N-Dimethyltyramine hydrochloride
Phenol, 4-[2-(dimethylamino)ethyl]-, hydrochloride (1:1)
Phenol, p-[2-(dimethylamino)ethyl]-, hydrochloride
Phenol, 4-[2-(dimethylamino)ethyl]-, hydrochloride
Identifiers:
SMILES:
CN(C)CCc1ccc(O)cc1.Cl
InChI:
InChI=1S/C10H15NO.ClH/c1-11(2)8-7-9-3-5-10(12)6-4-9;/h3-6,12H,7-8H2,1-2H3;1H
Key Properties
Melting Point
177-181 °C
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 | 201.70 g/mol | CAS Common Chemistry |
| 201.697 g/mol | RDKit | |
| 201.092041812 g/mol | RDKit | |
| Canonical SMILES | Cl.OC1=CC=C(C=C1)CCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H15NO.ClH/c1-11(2)8-7-9-3-5-10(12)6-4-9;/h3-6,12H,7-8H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=KIZRJFIRFPIRFS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 177-181 °C | CAS Common Chemistry |
| Name | Hordenine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| LogP | 1.9181000000000004 | RDKit |
| Molar Refractivity | 57.61280000000004 | RDKit |
