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(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
Names and Synonyms:
(3-Aminopropyl)Diethanolamine
Ethanol, 2,2′-[(3-aminopropyl)imino]bis-
Ethanol, 2,2′-[(3-aminopropyl)imino]di-
2,2′-[(3-Aminopropyl)imino]bis[ethanol]
N-(3-Aminopropyl)diethanolamine
N,N-Bis(2-hydroxyethyl)-1,3-propanediamine
N,N-Di(2-hydroxyethyl)-1,3-propanediamine
2,2′-[(3-Aminopropyl)imino]diethanol
(3-Aminopropyl)diethanolamine
3-[Bis(2-hydroxyethyl)amino]propylamine
N,N-Bis(2-hydroxyethyl)-1,3-diaminopropane
N-(3-Aminopropyl)-N,N-bis(2-hydroxyethyl)amine
N,N-Bis(2-hydroxyethyl)-3-aminopropylamine
N-3-Aminopropyl-N,N-di(2-hydroxyethyl)amine
NSC 8172
2-[(3-Aminopropyl)(2-hydroxyethyl)amino]ethanol
(3-Aminopropyl)bis(2-hydroxyethyl)amine
[3-(Diethanolamino)propyl]amine
N-(3-Aminopropyl)-N,N-diethanolamine.
3-[N,N-(Diethanol)amino]propylamine
N-(3-Aminopropyl)-3-azapentane-1,5-diol
2-[(3-Aminopropyl)(2-hydroxyethyl)amino]ethan-1-ol
Identifiers:
SMILES:
NCCCN(CCO)CCO
InChI:
InChI=1S/C7H18N2O2/c8-2-1-3-9(4-6-10)5-7-11/h10-11H,1-8H2
Key Properties
Boiling Point
158 °C @ Press: 2 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.23 g/mol | CAS Common Chemistry |
| 162.23299999999998 g/mol | RDKit | |
| 162.136827816 g/mol | RDKit | |
| Boiling Point | 158 °C @ Press: 2 Torr | CAS Common Chemistry |
| 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 |
| LogP | -1.3781999999999992 | RDKit |
| Molar Refractivity | 44.283000000000015 | RDKit |
