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Molecule
N,N-Diethyl-1,3-Propanediamine
CAS: 104-78-9 · C7H18N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104-78-9
- Molecular Formula
- C7H18N2
- Molecular Mass
- 130.24 g/mol
Identifiers
CAS Registry Number
104-78-9
SMILES
CCN(CC)CCCN
InChI Key
QOHMWDJIBGVPIF-UHFFFAOYSA-N
InChI
InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3
Names and Synonyms
- N,N-Diethyl-1,3-Propanediamine Systematic Name
- 1,3-Propanediamine, N1,N1-diethyl- Synonym
- 1,3-Propanediamine, N,N-diethyl- Synonym
- N1,N1-Diethyl-1,3-propanediamine Synonym
- 1-Amino-3-(diethylamino)propane Synonym
- N-(3-Diethylaminopropyl)amine Synonym
- 3-(Diethylamino)propylamine Synonym
- Diethylaminotrimethylenamine Synonym
- N,N-Diethyl-1,3-diaminopropane Synonym
- N,N-Diethyl-1,3-propanediamine Synonym
- 3-Diethylamino-1-propylamine Synonym
- 3-(N,N-Diethylamino)-1-propylamine Synonym
- γ-(Diethylamino)propylamine Synonym
- N,N-Diethyltrimethylenediamine Synonym
- N,N-Diethyl-1,3-propylenediamine Synonym
- 3-(Diethylamino)-n-propylamine Synonym
- N-(Diethylaminopropyl)amine Synonym
- 3-(Diethylamino)propanamine Synonym
- 3-(N,N-Diethylamino)propylamine Synonym
- NSC 7776 Synonym
- N-(3-Aminopropyl)-N,N-diethylamine Synonym
- N1,N1-Diethylpropane-1,3-diamine Synonym
- N-(3-Aminopropyl)diethylamine Synonym
- (3-Diethylaminopropan-1-yl)amine Synonym
- N,N-Ethylpropane-1,3-diamine Synonym
- N-Aminopropyl-N,N-diethylamine Synonym
- N1,N1-Diethylpropane-1,3-diamine Synonym
- 3-Diethylamino-1-propaneamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.24 g/mol | CAS Common Chemistry |
| 130.23499999999999 g/mol | RDKit | |
| 130.235 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8283 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 168.5 °C | CAS Common Chemistry |
| Canonical SMILES | NCCCN(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QOHMWDJIBGVPIF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N,N-Diethyl-1,3-propanediamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.259999999999998 Ų | RDKit |
| 29.26 Ų | RDKit | |
| 29.03 Ų | chempirical lib | |
| LogP | 0.6770000000000002 | RDKit |
| 0.677 | RDKit | |
| Molar Refractivity | 41.4594 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 130.146998576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 130.24 g/mol; density = 0.830 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H18N2.
