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Molecule
(3-Aminopropyl)Diethanolamine
CAS: 4985-85-7 · C7H18N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4985-85-7
- Molecular Formula
- C7H18N2O2
- Molecular Mass
- 162.23 g/mol
Identifiers
CAS Registry Number
4985-85-7
SMILES
NCCCN(CCO)CCO
InChI Key
FKJVYOFPTRGCSP-UHFFFAOYSA-N
InChI
InChI=1S/C7H18N2O2/c8-2-1-3-9(4-6-10)5-7-11/h10-11H,1-8H2
Names and Synonyms
- (3-Aminopropyl)Diethanolamine Common Name
- Ethanol, 2,2′-[(3-aminopropyl)imino]bis- Synonym
- Ethanol, 2,2′-[(3-aminopropyl)imino]di- Synonym
- 2,2′-[(3-Aminopropyl)imino]bis[ethanol] Synonym
- N-(3-Aminopropyl)diethanolamine Synonym
- N,N-Bis(2-hydroxyethyl)-1,3-propanediamine Synonym
- N,N-Di(2-hydroxyethyl)-1,3-propanediamine Synonym
- 2,2′-[(3-Aminopropyl)imino]diethanol Synonym
- (3-Aminopropyl)diethanolamine Synonym
- 3-[Bis(2-hydroxyethyl)amino]propylamine Synonym
- N,N-Bis(2-hydroxyethyl)-1,3-diaminopropane Synonym
- N-(3-Aminopropyl)-N,N-bis(2-hydroxyethyl)amine Synonym
- N,N-Bis(2-hydroxyethyl)-3-aminopropylamine Synonym
- N-3-Aminopropyl-N,N-di(2-hydroxyethyl)amine Synonym
- NSC 8172 Synonym
- 2-[(3-Aminopropyl)(2-hydroxyethyl)amino]ethanol Synonym
- (3-Aminopropyl)bis(2-hydroxyethyl)amine Synonym
- [3-(Diethanolamino)propyl]amine Synonym
- N-(3-Aminopropyl)-N,N-diethanolamine. Synonym
- 3-[N,N-(Diethanol)amino]propylamine Synonym
- N-(3-Aminopropyl)-3-azapentane-1,5-diol Synonym
- 2-[(3-Aminopropyl)(2-hydroxyethyl)amino]ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.23 g/mol | CAS Common Chemistry |
| 162.23299999999998 g/mol | RDKit | |
| 162.233 g/mol | RDKit | |
| Canonical SMILES | OCCN(CCO)CCCN | CAS Common Chemistry |
| InChI | InChI=1S/C7H18N2O2/c8-2-1-3-9(4-6-10)5-7-11/h10-11H,1-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FKJVYOFPTRGCSP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (3-Aminopropyl)diethanolamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.72 Ų | RDKit |
| 69.49 Ų | chempirical lib | |
| LogP | -1.3781999999999992 | RDKit |
| -1.3782 | RDKit | |
| Molar Refractivity | 44.283000000000015 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 162.136827816 g/mol | RDKit |
| Boiling Point | 158 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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.
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MW = 162.23 g/mol. Edit any field — others recompute live.
