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2-Propyn-1-Amine, N,N-Diethyl-, Radical Ion(1+)
CAS: 125678-52-6 | C7H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
125678-52-6
Molecular Formula:
C7H13N
Molecular Mass:
111.19 g/mol
Names and Synonyms:
2-Propyn-1-Amine, N,N-Diethyl-, Radical Ion(1+)
2-Propyn-1-amine, N,N-diethyl-, radical ion(1+)
Identifiers:
SMILES:
C#CCN(CC)CC
InChI:
InChI=1S/C7H13N/c1-4-7-8(5-2)6-3/h1H,5-7H2,2-3H3
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 | 111.19 g/mol | CAS Common Chemistry |
| 111.18799999999999 g/mol | RDKit | |
| 111.10479941599999 g/mol | RDKit | |
| Canonical SMILES | C#CCN(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H13N/c1-4-7-8(5-2)6-3/h1H,5-7H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JZJXKEWVUBVOEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Propyn-1-amine, N,N-diethyl-, radical ion(1+) | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| LogP | 0.9614 | RDKit |
| Molar Refractivity | 36.621 | RDKit |
