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Molecule
Hordenine
CAS: 539-15-1 · C10H15NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 539-15-1
- Molecular Formula
- C10H15NO
- Molecular Mass
- 165.24 g/mol
Identifiers
CAS Registry Number
539-15-1
SMILES
CN(C)CCc1ccc(O)cc1
InChI Key
KUBCEEMXQZUPDQ-UHFFFAOYSA-N
InChI
InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3
Names and Synonyms
- Hordenine Synonym
- Phenol, 4-[2-(dimethylamino)ethyl]- Synonym
- Eremursine Synonym
- Hordenine Synonym
- Phenol, p-[2-(dimethylamino)ethyl]- Synonym
- 4-[2-(Dimethylamino)ethyl]phenol Synonym
- Anhaline Synonym
- p-Hydroxy-N,N-dimethylphenethylamine Synonym
- Peyocactine Synonym
- N,N-Dimethyl-p-hydroxyphenethylamine Synonym
- p-[2-(Dimethylamino)ethyl]phenol Synonym
- N,N-Dimethyltyramine Synonym
- Anhalin Synonym
- Ordenina Synonym
- Hordenin Synonym
- Cactine Synonym
- N,N-Dimethyl-4-hydroxy-β-phenethylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.24 g/mol | CAS Common Chemistry |
| 165.236 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.12 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hordenine | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1)CCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KUBCEEMXQZUPDQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117.5 °C | CAS Common Chemistry |
| Name | Hordenine | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.4963 | RDKit |
| Molar Refractivity | 50.36480000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 165.1153641 g/mol | RDKit |
| Boiling Point | 136-137 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 165.24 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15NO.
