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Molecule
3-[1-(Dimethylamino)Ethyl]Phenol
CAS: 105601-04-5 · C10H15NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 105601-04-5
- Molecular Formula
- C10H15NO
- Molecular Mass
- 165.24 g/mol
Identifiers
CAS Registry Number
105601-04-5
SMILES
CC(c1cccc(O)c1)N(C)C
InChI Key
GQZXRLWUYONVCP-UHFFFAOYSA-N
InChI
InChI=1S/C10H15NO/c1-8(11(2)3)9-5-4-6-10(12)7-9/h4-8,12H,1-3H3
Names and Synonyms
- 3-[1-(Dimethylamino)Ethyl]Phenol Systematic Name
- Phenol, 3-[1-(dimethylamino)ethyl]- Synonym
- 3-[1-(Dimethylamino)ethyl]phenol Synonym
- ZNS 114-666 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.24 g/mol | CAS Common Chemistry |
| 165.23599999999996 g/mol | RDKit | |
| 165.236 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=CC(=C1)C(N(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H15NO/c1-8(11(2)3)9-5-4-6-10(12)7-9/h4-8,12H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GQZXRLWUYONVCP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87-88 °C | CAS Common Chemistry |
| Name | 3-[1-(Dimethylamino)ethyl]phenol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| 23.24 Ų | chempirical lib | |
| LogP | 2.0147999999999997 | RDKit |
| 2.0148 | RDKit | |
| 2.18 | chempirical lib | |
| Molar Refractivity | 50.20880000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 165.1153641 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 165.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15NO.
