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Molecule
1-(3-Methoxypropyl)-4-Piperidinamine
CAS: 179474-79-4 · C9H20N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 179474-79-4
- Molecular Formula
- C9H20N2O
- Molecular Mass
- 172.27 g/mol
Identifiers
CAS Registry Number
179474-79-4
SMILES
COCCCN1CCC(N)CC1
InChI Key
HIXAJGFVNMKLML-UHFFFAOYSA-N
InChI
InChI=1S/C9H20N2O/c1-12-8-2-5-11-6-3-9(10)4-7-11/h9H,2-8,10H2,1H3
Names and Synonyms
- 1-(3-Methoxypropyl)-4-Piperidinamine Synonym
- 4-Piperidinamine, 1-(3-methoxypropyl)- Synonym
- 1-(3-Methoxypropyl)-4-piperidinamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.27 g/mol | CAS Common Chemistry |
| 172.272 g/mol | RDKit | |
| Canonical SMILES | O(C)CCCN1CCC(N)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H20N2O/c1-12-8-2-5-11-6-3-9(10)4-7-11/h9H,2-8,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HIXAJGFVNMKLML-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(3-Methoxypropyl)-4-piperidinamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.49 Ų | RDKit |
| 38.26 Ų | chempirical lib | |
| LogP | 0.4460000000000005 | RDKit |
| 0.446 | RDKit | |
| Molar Refractivity | 50.14240000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 172.15756326 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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.
External Resources
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MW = 172.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H20N2O.
