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N-Isopropylethylenediamine
CAS: 19522-67-9 | C5H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19522-67-9
Molecular Formula:
C5H14N2
Molecular Weight:
102.18100000000001 g/mol
Names and Synonyms:
N-Isopropylethylenediamine
(2-Aminoethyl)(propan-2-yl)amine
N-(Propan-2-yl)ethane-1,2-diamine
N-Isopropyl-1,2-diaminoethane
1-Isopropylethylenediamine
NSC 84230
N-Isopropylethane-1,2-diamine
N-Isopropylethylenediamine
2-(Isopropylamino)ethylamine
N1-(1-Methylethyl)-1,2-ethanediamine
1,2-Ethanediamine, N-(1-methylethyl)-
Ethylenediamine, N-isopropyl-
1,2-Ethanediamine, N1-(1-methylethyl)-
Identifiers:
SMILES:
CC(C)NCCN
InChI:
InChI=1S/C5H14N2/c1-5(2)7-4-3-6/h5,7H,3-4,6H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 102.18100000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 102.11569844799999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 38.05 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.056900000000000284 | RDKit |
| molecular_mass | 102.18 g/mol | Legacy Database |
| density | 0.82 g/cm³ | Legacy Database |
| cas-boiling-point | 135.5-137.5 °C @ Press: 767 Torr None | Legacy Database |
| cas-canonical-smile | NCCNC(C)C None | Legacy Database |
| cas-density | 0.8232 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H14N2/c1-5(2)7-4-3-6/h5,7H,3-4,6H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=KDRUIMNNZBMLJR-UHFFFAOYSA-N None | Legacy Database |
| cas-name | N-Isopropylethylenediamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.19309999999999 | RDKit |
