Back to Search
2-Thiophenepropanamine, N,N-Dimethyl-Γ-(1-Naphthalenyloxy)-, Ethanedioate (1:1), (Γs)-
CAS: 132335-47-8 | C21H23NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
132335-47-8
Molecular Formula:
C21H23NO5S
Molecular Mass:
401.48 g/mol
Names and Synonyms:
2-Thiophenepropanamine, N,N-Dimethyl-Γ-(1-Naphthalenyloxy)-, Ethanedioate (1:1), (Γs)-
2-Thiophenepropanamine, N,N-dimethyl-γ-(1-naphthalenyloxy)-, ethanedioate (1:1), (γS)-
2-Thiophenepropanamine, N,N-dimethyl-γ-(1-naphthalenyloxy)-, (S)-, ethanedioate (1:1)
2-Thiophenepropanamine, N,N-dimethyl-γ-(1-naphthalenyloxy)-, (γS)-, ethanedioate (1:1)
(S)-(+)-N,N-Dimethyl-3-(1-naphthalenyloxy)-3-(2-thienyl)propanamine oxalate
(S)-N,N-Dimethyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine oxalate
Identifiers:
SMILES:
CN(C)CC[C@H](Oc1cccc2ccccc12)c1cccs1.O=C(O)C(=O)O
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
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 | 401.48 g/mol | CAS Common Chemistry |
| 401.4840000000001 g/mol | RDKit | |
| 401.12969383599994 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 |
| LogP | 4.128700000000002 | RDKit |
| Molar Refractivity | 110.0786000000001 | RDKit |
