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N,N-Dimethyl-3-(2-Thienyl)-3-Hydroxypropanamine
CAS: 13636-02-7 | C9H15NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13636-02-7
Molecular Formula:
C9H15NOS
Molecular Mass:
185.29 g/mol
Names and Synonyms:
N,N-Dimethyl-3-(2-Thienyl)-3-Hydroxypropanamine
2-Thiophenemethanol, α-[2-(dimethylamino)ethyl]-
α-[2-(Dimethylamino)ethyl]-2-thiophenemethanol
3-(Dimethylamino)-1-(2-thienyl)-1-propanol
N,N-Dimethyl-3-(2-thienyl)-3-hydroxypropanamine
3-(N,N-Dimethylamino)-1-(2-thienyl)propan-1-ol
N,N-Dimethyl-3-hydroxy-3-(2-thienyl)propanamine
N,N-Dimethyl-3-hydroxy-3-(2-thienyl)propan-1-amine
Identifiers:
SMILES:
CN(C)CCC(O)c1cccs1
InChI:
InChI=1S/C9H15NOS/c1-10(2)6-5-8(11)9-4-3-7-12-9/h3-4,7-8,11H,5-6H2,1-2H3
Key Properties
Melting Point
69-71 °C
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 | 185.29 g/mol | CAS Common Chemistry |
| 185.292 g/mol | RDKit | |
| 185.0874351 g/mol | RDKit | |
| Canonical SMILES | OC(C=1SC=CC1)CCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H15NOS/c1-10(2)6-5-8(11)9-4-3-7-12-9/h3-4,7-8,11H,5-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XWCNSHMHUZCRLN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69-71 °C | CAS Common Chemistry |
| Name | N,N-Dimethyl-3-(2-thienyl)-3-hydroxypropanamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| LogP | 1.7332 | RDKit |
| Molar Refractivity | 52.44980000000004 | RDKit |
