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Molecule
1,3-Diaminopropane
CAS: 109-76-2 · C3H10N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 109-76-2
- Molecular Formula
- C3H10N2
- Molecular Mass
- 74.13 g/mol
Identifiers
CAS Registry Number
109-76-2
SMILES
NCCCN
InChI Key
XFNJVJPLKCPIBV-UHFFFAOYSA-N
InChI
InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 74.13 g/mol | CAS Common Chemistry |
| 74.127 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8834 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3-Diaminopropane | CAS Common Chemistry |
| Boiling Point | 139.8 °C | CAS Common Chemistry |
| Canonical SMILES | NCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XFNJVJPLKCPIBV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54-55 °C | CAS Common Chemistry |
| Name | 1,3-Propanediamine | CAS Common Chemistry |
| 1,3-Diaminopropane | CAS Common Chemistry | |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | -0.7060999999999997 | RDKit |
| -0.7061 | RDKit | |
| Molar Refractivity | 22.7258 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 74.08439831999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 74.13 g/mol; density = 0.880 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H10N2.
