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(Tetrahydrofuran-3-Yl)Methanamine
CAS: 165253-31-6 | C5H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
165253-31-6
Molecular Formula:
C5H11NO
Molecular Mass:
101.15 g/mol
Names and Synonyms:
(Tetrahydrofuran-3-Yl)Methanamine
3-Furanmethanamine, tetrahydro-
Tetrahydro-3-furanmethanamine
N-(3-Tetrahydrofurylmethyl)amine
3-Aminomethyltetrahydrofuran
1-(Tetrahydrofuran-3-yl)methanamine
(Tetrahydrofuran-3-yl)methanamine
[(Tetrahydrofuran-3-yl)methyl]amine
Oxolan-3-ylmethylamine
(Oxolan-3-yl)methanamine
1-(Oxolan-3-yl)methanamine
Identifiers:
SMILES:
NCC1CCOC1
InChI:
InChI=1S/C5H11NO/c6-3-5-1-2-7-4-5/h5H,1-4,6H2
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 | 101.15 g/mol | CAS Common Chemistry |
| 101.149 g/mol | RDKit | |
| 101.084063972 g/mol | RDKit | |
| Canonical SMILES | O1CCC(C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO/c6-3-5-1-2-7-4-5/h5H,1-4,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CINJIXGRSTYIHP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (Tetrahydrofuran-3-yl)methanamine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | -0.018399999999999972 | RDKit |
| Molar Refractivity | 27.980399999999992 | RDKit |
