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Molecule
(S)-3-[1-(Dimethylamino)Ethyl]Phenol
CAS: 139306-10-8 · C10H15NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 139306-10-8
- Molecular Formula
- C10H15NO
- Molecular Mass
- 165.24 g/mol
Identifiers
CAS Registry Number
139306-10-8
SMILES
C[C@@H](c1cccc(O)c1)N(C)C
InChI Key
GQZXRLWUYONVCP-QMMMGPOBSA-N
InChI
InChI=1S/C10H15NO/c1-8(11(2)3)9-5-4-6-10(12)7-9/h4-8,12H,1-3H3/t8-/m0/s1
Names and Synonyms
- (S)-3-[1-(Dimethylamino)Ethyl]Phenol Common Name
- Phenol, 3-[(1S)-1-(dimethylamino)ethyl]- Synonym
- Phenol, 3-[1-(dimethylamino)ethyl]-, (S)- Synonym
- 3-[(1S)-1-(Dimethylamino)ethyl]phenol Synonym
- NAP 226-90 Synonym
- (S)-3-[1-(Dimethylamino)ethyl]phenol Synonym
- 3-[(1S)-1-(Dimethylamino)ethyl]phenol 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/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GQZXRLWUYONVCP-QMMMGPOBSA-N | CAS Common Chemistry |
| Melting Point | 101-102 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | (S)-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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200 ppm
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| 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. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15NO.
