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Molecule
4-[3-(Methylamino)-1-(2-Thienyl)Propyl]-1-Naphthalenol
CAS: 949095-98-1 · C18H19NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 949095-98-1
- Molecular Formula
- C18H19NOS
- Molecular Mass
- 297.42 g/mol
Identifiers
CAS Registry Number
949095-98-1
SMILES
CNCCC(c1cccs1)c1ccc(O)c2ccccc12
InChI Key
OJXMJLCWKLPCHB-UHFFFAOYSA-N
InChI
InChI=1S/C18H19NOS/c1-19-11-10-16(18-7-4-12-21-18)14-8-9-17(20)15-6-3-2-5-13(14)15/h2-9,12,16,19-20H,10-11H2,1H3
Names and Synonyms
- 4-[3-(Methylamino)-1-(2-Thienyl)Propyl]-1-Naphthalenol Systematic Name
- 1-Naphthalenol, 4-[3-(methylamino)-1-(2-thienyl)propyl]- Synonym
- 4-[3-(Methylamino)-1-(2-thienyl)propyl]-1-naphthalenol Synonym
- Para-Naphthol duloxetine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.42 g/mol | CAS Common Chemistry |
| 297.423 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=2C=CC=CC12)C(C=3SC=CC3)CCNC | CAS Common Chemistry |
| InChI | InChI=1S/C18H19NOS/c1-19-11-10-16(18-7-4-12-21-18)14-8-9-17(20)15-6-3-2-5-13(14)15/h2-9,12,16,19-20H,10-11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OJXMJLCWKLPCHB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[3-(Methylamino)-1-(2-thienyl)propyl]-1-naphthalenol | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 32.26 Ų | RDKit |
| LogP | 4.348300000000003 | RDKit |
| 4.3483 | RDKit | |
| Molar Refractivity | 90.31850000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| Exact Mass | 297.11873522800005 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 = 297.42 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H19NOS.
