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(S)-3-[1-(Dimethylamino)Ethyl]Phenol
CAS: 139306-10-8 | C10H15NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
139306-10-8
Molecular Formula:
C10H15NO
Molecular Mass:
165.24 g/mol
Names and Synonyms:
(S)-3-[1-(Dimethylamino)Ethyl]Phenol
Phenol, 3-[(1S)-1-(dimethylamino)ethyl]-
Phenol, 3-[1-(dimethylamino)ethyl]-, (S)-
3-[(1S)-1-(Dimethylamino)ethyl]phenol
NAP 226-90
(S)-3-[1-(Dimethylamino)ethyl]phenol
3-[(1S)-1-(Dimethylamino)ethyl]phenol
Identifiers:
SMILES:
C[C@@H](c1cccc(O)c1)N(C)C
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
Key Properties
Melting Point
101-102 °C @ Solvent: Ethyl acetate
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 | 165.24 g/mol | CAS Common Chemistry |
| 165.23599999999996 g/mol | RDKit | |
| 165.1153641 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 |
| LogP | 2.0147999999999997 | RDKit |
| Molar Refractivity | 50.20880000000003 | RDKit |
