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Molecule
N,N′-Bis(2-Aminoethyl)-1,3-Propanediamine
CAS: 4741-99-5 · C7H20N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4741-99-5
- Molecular Formula
- C7H20N4
- Molecular Mass
- 160.27 g/mol
Identifiers
CAS Registry Number
4741-99-5
SMILES
NCCNCCCNCCN
InChI Key
UWMHHZFHBCYGCV-UHFFFAOYSA-N
InChI
InChI=1S/C7H20N4/c8-2-6-10-4-1-5-11-7-3-9/h10-11H,1-9H2
Names and Synonyms
- N,N′-Bis(2-Aminoethyl)-1,3-Propanediamine Synonym
- N1,N3-Bis(2-aminoethyl)-1,3-propanediamine Synonym
- 3,7-Diazanonane-1,9-diamine Synonym
- Ethylene(trimethylene)ethylenetetramine Synonym
- N,N′-Bis(2-aminoethyl)propane-1,3-diamine Synonym
- 1,9-Diamino-3,7-diazanonane Synonym
- 1,4,8,11-Tetraazaundecane Synonym
- 3,7-Diaza-1,9-diaminononane Synonym
- 1,3-Bis[(2′-aminoethyl)amino]propane Synonym
- 2,3,2-Tet Synonym
- NSC 19173 Synonym
- N,N′-Bis(2-aminoethyl)-1,3-propanediamine Synonym
- 1,3-Bis(2-aminoethylamino)propane Synonym
- Triethylene 2,3,2 tetramine Synonym
- 2,3,2-Tetramine Synonym
- 1,3-Propanediamine, N1,N3-bis(2-aminoethyl)- Synonym
- 1,3-Propanediamine, N,N′-bis(2-aminoethyl)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.27 g/mol | CAS Common Chemistry |
| 160.265 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9501 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | NCCNCCCNCCN | CAS Common Chemistry |
| InChI | InChI=1S/C7H20N4/c8-2-6-10-4-1-5-11-7-3-9/h10-11H,1-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UWMHHZFHBCYGCV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N,N′-Bis(2-aminoethyl)-1,3-propanediamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 76.1 Ų | RDKit |
| LogP | -1.526899999999998 | RDKit |
| -1.5269 | RDKit | |
| Molar Refractivity | 48.465200000000024 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 160.16879663999998 g/mol | RDKit |
| Boiling Point | 185-186 °C @ 35 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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20
0 ppm
| 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 = 160.27 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
