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1,3-Diaminopropane
CAS: 109-76-2 | C3H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
109-76-2
Molecular Formula:
C3H10N2
Molecular Weight:
74.127 g/mol
Names and Synonyms:
1,3-Diaminopropane
Synonym
1,3-Propanediamine
Synonym
1,3-Diaminopropane
Synonym
1,3-Propylenediamine
Synonym
Trimethylenediamine
Synonym
1,3-Trimethylenediamine
Synonym
DAP
Synonym
3-Aminopropylamine
Synonym
1,3-Diamino-n-propane
Synonym
α,ω-Propanediamine
Synonym
NSC 8154
Synonym
Identifiers:
SMILES:
NCCCN
InChI:
InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 74.13 g/mol | Legacy Database |
| density | 0.88 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1,3-Diaminopropane None | Legacy Database |
| cas-boiling-point | 139.8 °C None | Legacy Database |
| cas-canonical-smile | NCCCN None | Legacy Database |
| cas-density | 0.8834 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=XFNJVJPLKCPIBV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 54-55 °C None | Legacy Database |
| cas-name | 1,3-Propanediamine None | Legacy Database |
| wikipedia-name | 1,3-Diaminopropane None | Legacy Database |
| LogP | -0.7060999999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 74.127 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 74.08439831999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.7258 | RDKit |