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Molecule
Hordenine Hydrochloride
CAS: 6027-23-2 · C10H16ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6027-23-2
- Molecular Formula
- C10H16ClNO
- Molecular Mass
- 201.70 g/mol
Identifiers
CAS Registry Number
6027-23-2
SMILES
CN(C)CCc1ccc(O)cc1.Cl
InChI Key
KIZRJFIRFPIRFS-UHFFFAOYSA-N
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
Names and Synonyms
- Hordenine Hydrochloride Synonym
- Hordenine hydrochloride Synonym
- N,N-Dimethyltyramine hydrochloride Synonym
- Phenol, 4-[2-(dimethylamino)ethyl]-, hydrochloride (1:1) Synonym
- Phenol, p-[2-(dimethylamino)ethyl]-, hydrochloride Synonym
- Phenol, 4-[2-(dimethylamino)ethyl]-, hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.70 g/mol | CAS Common Chemistry |
| 201.697 g/mol | RDKit | |
| 201.694 g/mol | chempirical lib | |
| 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 |
| 23.24 Ų | chempirical lib | |
| LogP | 1.9181000000000004 | RDKit |
| 1.9181 | RDKit | |
| Molar Refractivity | 57.61280000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 201.092041812 g/mol | RDKit |
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 = 201.70 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H16ClNO.
