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Molecule
3-(Aminopropyl)Ethylenediamine
CAS: 13531-52-7 · C5H15N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13531-52-7
- Molecular Formula
- C5H15N3
- Molecular Mass
- 117.20 g/mol
Identifiers
CAS Registry Number
13531-52-7
SMILES
NCCCNCCN
InChI Key
DTSDBGVDESRKKD-UHFFFAOYSA-N
InChI
InChI=1S/C5H15N3/c6-2-1-4-8-5-3-7/h8H,1-7H2
Names and Synonyms
- 3-(Aminopropyl)Ethylenediamine Synonym
- 1,3-Propanediamine, N1-(2-aminoethyl)- Synonym
- 1,3-Propanediamine, N-(2-aminoethyl)- Synonym
- N1-(2-Aminoethyl)-1,3-propanediamine Synonym
- 1,4,8-Triazaoctane Synonym
- N-(3-Aminopropyl)-1,2-diaminoethane Synonym
- 3-(Aminopropyl)ethylenediamine Synonym
- 3-[(2-Aminoethyl)amino]propylamine Synonym
- N-(2-Aminoethyl)-1,3-diaminopropane Synonym
- N-(3-Aminopropyl)ethylenediamine Synonym
- 3-Azahexane-1,6-diamine Synonym
- N3 Amine Synonym
- 1,6-Diamino-3-azahexane Synonym
- N-(3-Aminoethyl)-1,3-propanediamine Synonym
- N-(2-Aminoethyl)-1,3-propanediamine Synonym
- 1,6-Diamino-4-azahexane Synonym
- (2-Aminoethyl)(3-aminopropyl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 117.20 g/mol | CAS Common Chemistry |
| 117.196 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9401 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | NCCNCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C5H15N3/c6-2-1-4-8-5-3-7/h8H,1-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DTSDBGVDESRKKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Aminopropyl)ethylenediamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 64.07 Ų | RDKit |
| LogP | -1.1164999999999985 | RDKit |
| -1.1165 | RDKit | |
| Molar Refractivity | 35.595499999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 117.12659747999999 g/mol | RDKit |
| Boiling Point | 72 °C @ 1.0 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 117.20 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
