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Molecule
4-Aminomethyltetrahydropyran
CAS: 130290-79-8 · C6H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 130290-79-8
- Molecular Formula
- C6H13NO
- Molecular Mass
- 115.18 g/mol
Identifiers
CAS Registry Number
130290-79-8
SMILES
NCC1CCOCC1
InChI Key
IPBPLHNLRKRLPJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H13NO/c7-5-6-1-3-8-4-2-6/h6H,1-5,7H2
Names and Synonyms
- 4-Aminomethyltetrahydropyran Systematic Name
- 2H-Pyran-4-methanamine, tetrahydro- Synonym
- Tetrahydro-2H-pyran-4-methanamine Synonym
- 4-Aminomethyltetrahydropyran Synonym
- [(Tetrahydro-2H-pyran-4-yl)methyl]amine Synonym
- [(Tetrahydropyran-4-yl)methyl]amine Synonym
- 1-(Tetrahydro-2H-pyran-4-yl)methanamine Synonym
- (Tetrahydro-2H-pyran-4-yl)methanamine Synonym
- 4-(Aminomethyl)tetrahydro-2H-pyran Synonym
- 4-(Aminomethyl)-2H-3,4,5,6-tetrahydropyran Synonym
- Tetrahydro-4-aminomethylpyran Synonym
- Oxan-4-ylmethanamine Synonym
- Oxan-4-ylmethylamine Synonym
- Tetrahydropyran-4-ylmethanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.18 g/mol | CAS Common Chemistry |
| 115.176 g/mol | RDKit | |
| Canonical SMILES | O1CCC(CN)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO/c7-5-6-1-3-8-4-2-6/h6H,1-5,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IPBPLHNLRKRLPJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Aminomethyltetrahydropyran | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 0.3716999999999999 | RDKit |
| 0.3717 | RDKit | |
| Molar Refractivity | 32.59739999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 115.099714036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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.
External Resources
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MW = 115.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H13NO.
