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Molecule
1,3-Propanediamine, N3-(Ethylcarbonimidoyl)-N1,N1-Dimethyl-, Hydrochloride (1:?)
CAS: 7084-11-9 · C8H18ClN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7084-11-9
- Molecular Formula
- C8H18ClN3
- Molecular Mass
- 191.71 g/mol
Identifiers
CAS Registry Number
7084-11-9
SMILES
CCN=C=NCCCN(C)C.Cl
InChI Key
FPQQSJJWHUJYPU-UHFFFAOYSA-N
InChI
InChI=1S/C8H17N3.ClH/c1-4-9-8-10-6-5-7-11(2)3;/h4-7H2,1-3H3;1H
Names and Synonyms
- 1,3-Propanediamine, N3-(Ethylcarbonimidoyl)-N1,N1-Dimethyl-, Hydrochloride (1:?) Systematic Name
- 1,3-Propanediamine, N3-(ethylcarbonimidoyl)-N1,N1-dimethyl-, hydrochloride (1:?) Synonym
- Carbodiimide, [3-(dimethylamino)propyl]ethyl-, hydrochloride Synonym
- 1,3-Propanediamine, N′-(ethylcarbonimidoyl)-N,N-dimethyl-, hydrochloride Synonym
- 1-Ethyl-3-(3,3-dimethylaminopropyl)carbodiimide hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.71 g/mol | CAS Common Chemistry |
| 191.70600000000002 g/mol | RDKit | |
| 191.706 g/mol | RDKit | |
| 191.703 g/mol | chempirical lib | |
| Canonical SMILES | Cl.C(=NCC)=NCCCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H17N3.ClH/c1-4-9-8-10-6-5-7-11(2)3;/h4-7H2,1-3H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=FPQQSJJWHUJYPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Propanediamine, N3-(ethylcarbonimidoyl)-N1,N1-dimethyl-, hydrochloride (1:?) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.96 Ų | RDKit |
| 27.73 Ų | chempirical lib | |
| LogP | 1.5537 | RDKit |
| Molar Refractivity | 55.69000000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 191.11892525599998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 191.71 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H18ClN3.
