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1-Ethyl-3-(3′-Dimethylaminopropyl)Carbodiimide Hydrochloride
CAS: 25952-53-8 | C8H18ClN3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
25952-53-8
Molecular Formula:
C8H18ClN3
Molecular Mass:
191.71 g/mol
Names and Synonyms:
1-Ethyl-3-(3′-Dimethylaminopropyl)Carbodiimide Hydrochloride
1,3-Propanediamine, N3-(ethylcarbonimidoyl)-N1,N1-dimethyl-, hydrochloride (1:1)
Carbodiimide, [3-(dimethylamino)propyl]ethyl-, monohydrochloride
1,3-Propanediamine, N′-(ethylcarbonimidoyl)-N,N-dimethyl-, monohydrochloride
1-Ethyl-3-(3-dimethylaminopropyl)carbodiimide monohydrochloride
1-Ethyl-3-(3-dimethylaminopropyl)carbodiimide hydrochloride
N-Ethyl-N′-(3-dimethylaminopropyl)carbodiimide hydrochloride
1-Ethyl-3-(3′-dimethylaminopropyl)carbodiimide monohydrochloride
N-(3-Dimethylaminopropyl)-N′-ethylcarbodiimide hydrochloride
1-Ethyl-3-(3′-dimethylaminopropyl)carbodiimide hydrochloride
EDAP
EDCI
WSC
1-(3-Dimethylaminopropyl)-3-ethylcarbodiimide monohydrochloride
EDC
1-(3-Dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride
[3-(Dimethylamino)propyl]ethylcarbodiimide hydrochloride
3-[3-(Dimethylamino)propyl]-1-ethylcarbodiimide hydrochloride
EDC (coupling agent)
N1-((Ethylimino)methylene)-N3,N3-dimethylpropane-1,3-diamine hydrochloride
N-[(Ethylimino)methylene]-N′,N′-dimethylpropane-1,3-diamine hydrochloride
N-[3-(Dimethylamino)propyl]-N1-ethylcarbodiimide hydrochloride
1-Ethyl-(3-dimethylaminopropyl)carbodiimide hydrochloride
Identifiers:
SMILES:
CCN=C=NCCCN(C)C.Cl
InChI:
InChI=1S/C8H17N3.ClH/c1-4-9-8-10-6-5-7-11(2)3;/h4-7H2,1-3H3;1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.71 g/mol | CAS Common Chemistry |
| 191.70600000000002 g/mol | RDKit | |
| 191.11892525599998 g/mol | RDKit | |
| 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-Ethyl-3-(3′-dimethylaminopropyl)carbodiimide hydrochloride | 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 |
| LogP | 1.5537 | RDKit |
| Molar Refractivity | 55.69000000000004 | RDKit |
