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Molecule
2-Thiophenepropanamine, N,N-Dimethyl-Γ-(1-Naphthalenyloxy)-, Ethanedioate (1:1), (Γs)-
CAS: 132335-47-8 · C21H23NO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 132335-47-8
- Molecular Formula
- C21H23NO5S
- Molecular Mass
- 401.48 g/mol
Identifiers
CAS Registry Number
132335-47-8
SMILES
CN(C)CC[C@H](Oc1cccc2ccccc12)c1cccs1.O=C(O)C(=O)O
InChI Key
GYUDMXKAVMKVPS-FERBBOLQSA-N
InChI
InChI=1S/C19H21NOS.C2H2O4/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;3-1(4)2(5)6/h3-11,14,18H,12-13H2,1-2H3;(H,3,4)(H,5,6)/t18-;/m0./s1
Names and Synonyms
- 2-Thiophenepropanamine, N,N-Dimethyl-Γ-(1-Naphthalenyloxy)-, Ethanedioate (1:1), (Γs)- Systematic Name
- 2-Thiophenepropanamine, N,N-dimethyl-γ-(1-naphthalenyloxy)-, ethanedioate (1:1), (γS)- Synonym
- 2-Thiophenepropanamine, N,N-dimethyl-γ-(1-naphthalenyloxy)-, (S)-, ethanedioate (1:1) Synonym
- 2-Thiophenepropanamine, N,N-dimethyl-γ-(1-naphthalenyloxy)-, (γS)-, ethanedioate (1:1) Synonym
- (S)-(+)-N,N-Dimethyl-3-(1-naphthalenyloxy)-3-(2-thienyl)propanamine oxalate Synonym
- (S)-N,N-Dimethyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine oxalate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 401.48 g/mol | CAS Common Chemistry |
| 401.4840000000001 g/mol | RDKit | |
| 401.484 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=O)O.O(C1=CC=CC=2C=CC=CC12)C(C=3SC=CC3)CCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H21NOS.C2H2O4/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;3-1(4)2(5)6/h3-11,14,18H,12-13H2,1-2H3;(H,3,4)(H,5,6)/t18-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GYUDMXKAVMKVPS-FERBBOLQSA-N | CAS Common Chemistry |
| Name | 2-Thiophenepropanamine, N,N-dimethyl-γ-(1-naphthalenyloxy)-, ethanedioate (1:1), (γS)- | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 87.07000000000001 Ų | RDKit |
| 87.07 Ų | RDKit | |
| 86.84 Ų | chempirical lib | |
| LogP | 4.128700000000002 | RDKit |
| 4.1287 | RDKit | |
| Molar Refractivity | 110.0786000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2381 | RDKit |
| Exact Mass | 401.12969383599994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 401.48 g/mol. Edit any field — others recompute live.
