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Molecule
2-[(4-Aminopentyl)Ethylamino]Ethanol
CAS: 69559-11-1 · C9H22N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69559-11-1
- Molecular Formula
- C9H22N2O
- Molecular Mass
- 174.29 g/mol
Identifiers
CAS Registry Number
69559-11-1
SMILES
CCN(CCO)CCCC(C)N
InChI Key
XUVXSSOPXQRCGL-UHFFFAOYSA-N
InChI
InChI=1S/C9H22N2O/c1-3-11(7-8-12)6-4-5-9(2)10/h9,12H,3-8,10H2,1-2H3
Names and Synonyms
- 2-[(4-Aminopentyl)Ethylamino]Ethanol Systematic Name
- Ethanol, 2-[(4-aminopentyl)ethylamino]- Synonym
- 2-[(4-Aminopentyl)ethylamino]ethanol Synonym
- (±)-2-[(4-Aminopentyl)ethylamino]ethanol Synonym
- 5-[N-Ethyl-N-(2-hydroxyethyl)amino]-2-aminopentane Synonym
- N-Ethyl-N-(2-hydroxyethyl)-4-aminopentylamine Synonym
- 2-[(4-Aminopentyl)(ethyl)amino]ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.29 g/mol | CAS Common Chemistry |
| 174.28799999999998 g/mol | RDKit | |
| 174.288 g/mol | RDKit | |
| Canonical SMILES | OCCN(CC)CCCC(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H22N2O/c1-3-11(7-8-12)6-4-5-9(2)10/h9,12H,3-8,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XUVXSSOPXQRCGL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[(4-Aminopentyl)ethylamino]ethanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.489999999999995 Ų | RDKit |
| 49.49 Ų | RDKit | |
| 49.26 Ų | chempirical lib | |
| LogP | 0.4279999999999998 | RDKit |
| 0.428 | RDKit | |
| Molar Refractivity | 52.083200000000026 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 174.173213324 g/mol | RDKit |
| Boiling Point | 93 °C @ 0.6 Torr | CAS Common Chemistry |
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 = 174.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H22N2O.
