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Molecule
N-(2-Hydroxyethyl)-1,3-Propanediamine
CAS: 4461-39-6 · C5H14N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4461-39-6
- Molecular Formula
- C5H14N2O
- Molecular Mass
- 118.18 g/mol
Identifiers
CAS Registry Number
4461-39-6
SMILES
NCCCNCCO
InChI Key
GHKSKVKCKMGRDU-UHFFFAOYSA-N
InChI
InChI=1S/C5H14N2O/c6-2-1-3-7-4-5-8/h7-8H,1-6H2
Names and Synonyms
- N-(2-Hydroxyethyl)-1,3-Propanediamine Systematic Name
- Ethanol, 2-[(3-aminopropyl)amino]- Synonym
- 2-[(3-Aminopropyl)amino]ethanol Synonym
- N-(2-Hydroxyethyl)trimethylenediamine Synonym
- N-(Hydroxyethyl)propane-1,3-diamine Synonym
- N-(2-Hydroxyethyl)-1,3-propanediamine Synonym
- 1,3-Diamino-N-(2-hydroxyethyl)propane Synonym
- 1,3-Diamino-N-(hydroxyethyl)propane Synonym
- N-(2-Hydroxyethyl)-1,3-diaminopropane Synonym
- N-(β-Hydroxyethyl)-1,3-diaminopropane Synonym
- N-(Aminopropyl)ethanolamine Synonym
- 3-(Hydroxyethylamino)propanamine Synonym
- Koei 3311 Synonym
- 3-(2-Hydroxyethylamino)propylamine Synonym
- N-(3-Aminopropyl)-2-aminoethanol Synonym
- 2-[(3-Aminopropyl)amino]ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.18 g/mol | CAS Common Chemistry |
| 118.17999999999998 g/mol | RDKit | |
| Canonical SMILES | OCCNCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C5H14N2O/c6-2-1-3-7-4-5-8/h7-8H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GHKSKVKCKMGRDU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 5.532 °C | CAS Common Chemistry |
| Name | N-(2-Hydroxyethyl)-1,3-propanediamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.28 Ų | RDKit |
| LogP | -1.0829 | RDKit |
| Molar Refractivity | 33.6269 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 118.11061306799999 g/mol | RDKit |
| Boiling Point | 92-94 °C @ 0.3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
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MW = 118.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H14N2O.
