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Molecule
(S)-(+)-N,N-Dimethyl-3-(1-Naphthalenyloxy)-3-(2-Thienyl)Propanamine
CAS: 132335-46-7 · C19H21NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 132335-46-7
- Molecular Formula
- C19H21NOS
- Molecular Mass
- 311.45 g/mol
Identifiers
CAS Registry Number
132335-46-7
SMILES
CN(C)CC[C@H](Oc1cccc2ccccc12)c1cccs1
InChI Key
JFTURWWGPMTABQ-SFHVURJKSA-N
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
Names and Synonyms
- (S)-(+)-N,N-Dimethyl-3-(1-Naphthalenyloxy)-3-(2-Thienyl)Propanamine Systematic Name
- 2-Thiophenepropanamine, N,N-dimethyl-γ-(1-naphthalenyloxy)-, (γS)- Synonym
- 2-Thiophenepropanamine, N,N-dimethyl-γ-(1-naphthalenyloxy)-, (S)- Synonym
- (γS)-N,N-Dimethyl-γ-(1-naphthalenyloxy)-2-thiophenepropanamine Synonym
- (S)-(+)-N,N-Dimethyl-3-(1-naphthalenyloxy)-3-(2-thienyl)propanamine Synonym
- (+)-N-Methylduloxetine Synonym
- (S)-N,N-Dimethyl-3-(1-naphthalenoxy)-3-(2-thienyl)propanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 311.45 g/mol | CAS Common Chemistry |
| 400.277 g/mol | chempirical lib | |
| 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 |
| 12.24 Ų | chempirical lib | |
| LogP | 4.973100000000004 | RDKit |
| 4.9731 | RDKit | |
| Molar Refractivity | 94.80700000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| Exact Mass | 311.13438529200005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 311.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H21NOS.
