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(S)-(+)-N,N-Dimethyl-3-(1-Naphthalenyloxy)-3-(2-Thienyl)Propanamine
CAS: 132335-46-7 | C19H21NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
132335-46-7
Molecular Formula:
C19H21NOS
Molecular Mass:
311.45 g/mol
Names and Synonyms:
(S)-(+)-N,N-Dimethyl-3-(1-Naphthalenyloxy)-3-(2-Thienyl)Propanamine
2-Thiophenepropanamine, N,N-dimethyl-γ-(1-naphthalenyloxy)-, (γS)-
2-Thiophenepropanamine, N,N-dimethyl-γ-(1-naphthalenyloxy)-, (S)-
(γS)-N,N-Dimethyl-γ-(1-naphthalenyloxy)-2-thiophenepropanamine
(S)-(+)-N,N-Dimethyl-3-(1-naphthalenyloxy)-3-(2-thienyl)propanamine
(+)-N-Methylduloxetine
(S)-N,N-Dimethyl-3-(1-naphthalenoxy)-3-(2-thienyl)propanamine
Identifiers:
SMILES:
CN(C)CC[C@H](Oc1cccc2ccccc12)c1cccs1
InChI:
InChI=1S/C19H21NOS/c1-20(2)13-12-18(19-11-6-14-22-19)21-17-10-5-8-15-7-3-4-9-16(15)17/h3-11,14,18H,12-13H2,1-2H3/t18-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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 |
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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 | 311.45 g/mol | CAS Common Chemistry |
| 311.13438529200005 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=CC=2C=CC=CC12)C(C=3SC=CC3)CCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H21NOS/c1-20(2)13-12-18(19-11-6-14-22-19)21-17-10-5-8-15-7-3-4-9-16(15)17/h3-11,14,18H,12-13H2,1-2H3/t18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JFTURWWGPMTABQ-SFHVURJKSA-N | CAS Common Chemistry |
| Name | (S)-(+)-N,N-Dimethyl-3-(1-naphthalenyloxy)-3-(2-thienyl)propanamine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 12.47 Ų | RDKit |
| LogP | 4.973100000000004 | RDKit |
| Molar Refractivity | 94.80700000000006 | RDKit |
