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5-[[(2-Aminoethyl)Thio]Methyl]-N,N-Dimethyl-2-Furanmethanamine
CAS: 66356-53-4 | C10H18N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
66356-53-4
Molecular Formula:
C10H18N2OS
Molecular Mass:
214.33 g/mol
Names and Synonyms:
5-[[(2-Aminoethyl)Thio]Methyl]-N,N-Dimethyl-2-Furanmethanamine
2-Furanmethanamine, 5-[[(2-aminoethyl)thio]methyl]-N,N-dimethyl-
5-[[(2-Aminoethyl)thio]methyl]-N,N-dimethyl-2-furanmethanamine
2-[[5-[(Dimethylamino)methyl]-2-furyl]methylsulfanyl]ethanamine
2-[[5-[(Dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethanamine
Identifiers:
SMILES:
CN(C)Cc1ccc(CSCCN)o1
InChI:
InChI=1S/C10H18N2OS/c1-12(2)7-9-3-4-10(13-9)8-14-6-5-11/h3-4H,5-8,11H2,1-2H3
Key Properties
Boiling Point
130-137 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
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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 |
|---|
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 | 214.33 g/mol | CAS Common Chemistry |
| 214.33399999999995 g/mol | RDKit | |
| 214.113984196 g/mol | RDKit | |
| Boiling Point | 130-137 °C | CAS Common Chemistry |
| Canonical SMILES | O1C(=CC=C1CN(C)C)CSCCN | CAS Common Chemistry |
| InChI | InChI=1S/C10H18N2OS/c1-12(2)7-9-3-4-10(13-9)8-14-6-5-11/h3-4H,5-8,11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JFGCGQJHMUYGLU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-[[(2-Aminoethyl)thio]methyl]-N,N-dimethyl-2-furanmethanamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.4 Ų | RDKit |
| LogP | 1.5331000000000001 | RDKit |
| Molar Refractivity | 61.31540000000003 | RDKit |
