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2,2-Dimethyl-1,3-Propanediamine
CAS: 7328-91-8 | C5H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7328-91-8
Molecular Formula:
C5H14N2
Molecular Weight:
102.18100000000001 g/mol
Names and Synonyms:
2,2-Dimethyl-1,3-Propanediamine
1,3-Propanediamine, 2,2-dimethyl-
2,2-Dimethyl-1,3-propanediamine
2,2-Dimethyl-1,3-diaminopropane
1,3-Diamino-2,2-dimethylpropane
2,2-Dimethyltrimethylenediamine
1,2-Diamino-2,2-dimethylpropane
NSC 17719
2,2-Dimethyl-1,3-propylenediamine
(3-Amino-2,2-dimethylpropyl)amine
2,2-Dimethylpropanediamine
Identifiers:
SMILES:
CC(C)(CN)CN
InChI:
InChI=1S/C5H14N2/c1-5(2,3-6)4-7/h3-4,6-7H2,1-2H3
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 | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.04 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.06999999999999951 | RDKit |
| molecular_mass | 102.18 g/mol | Legacy Database |
| cas-boiling-point | 77-78 °C None | Legacy Database |
| cas-canonical-smile | NCC(C)(C)CN None | Legacy Database |
| cas-inchi | InChI=1S/C5H14N2/c1-5(2,3-6)4-7/h3-4,6-7H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DDHUNHGZUHZNKB-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,2-Dimethyl-1,3-propanediamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.889799999999994 | RDKit |
