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4-Aminomethyltetrahydropyran
CAS: 130290-79-8 | C6H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
130290-79-8
Molecular Formula:
C6H13NO
Molecular Weight:
115.176 g/mol
Names and Synonyms:
4-Aminomethyltetrahydropyran
Tetrahydropyran-4-ylmethanamine
Oxan-4-ylmethylamine
Oxan-4-ylmethanamine
Tetrahydro-4-aminomethylpyran
4-(Aminomethyl)-2H-3,4,5,6-tetrahydropyran
4-(Aminomethyl)tetrahydro-2H-pyran
(Tetrahydro-2H-pyran-4-yl)methanamine
1-(Tetrahydro-2H-pyran-4-yl)methanamine
[(Tetrahydropyran-4-yl)methyl]amine
[(Tetrahydro-2H-pyran-4-yl)methyl]amine
4-Aminomethyltetrahydropyran
Tetrahydro-2H-pyran-4-methanamine
2H-Pyran-4-methanamine, tetrahydro-
Identifiers:
SMILES:
NCC1CCOCC1
InChI:
InChI=1S/C6H13NO/c7-5-6-1-3-8-4-2-6/h6H,1-5,7H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 115.176 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 115.099714036 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 35.25 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.3716999999999999 | RDKit |
| molecular_mass | 115.18 g/mol | Legacy Database |
| cas-canonical-smile | O1CCC(CN)CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H13NO/c7-5-6-1-3-8-4-2-6/h6H,1-5,7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=IPBPLHNLRKRLPJ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-Aminomethyltetrahydropyran None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.59739999999999 | RDKit |
