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Methylenebis(3-Chloro-2,6-Diethylaniline)
CAS: 106246-33-7 | C21H28Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106246-33-7
Molecular Formula:
C21H28Cl2N2
Molecular Mass:
379.38 g/mol
Names and Synonyms:
Methylenebis(3-Chloro-2,6-Diethylaniline)
Benzenamine, 4,4′-methylenebis[3-chloro-2,6-diethyl-
4,4′-Methylenebis[3-chloro-2,6-diethylbenzenamine]
4,4′-Methylenebis(3-chloro-2,6-diethylaniline)
Lonzacure M-CDEA
Bis(4-amino-2-chloro-3,5-diethylphenyl)methane
C-BS 300
Lonzacure M-CDEA-GS
Methylenebis(3-chloro-2,6-diethylaniline)
2,2′-Dichloro-3,3′,5,5′-tetraethyl-4,4′-diaminodiphenylmethane
Versalink MCDEA
M-CDEA
Methylenebis(3-chloro-2,6-diethyl-aniline)
MCDEA
Identifiers:
SMILES:
CCc1cc(Cc2cc(CC)c(N)c(CC)c2Cl)c(Cl)c(CC)c1N
InChI:
InChI=1S/C21H28Cl2N2/c1-5-12-9-14(18(22)16(7-3)20(12)24)11-15-10-13(6-2)21(25)17(8-4)19(15)23/h9-10H,5-8,11,24-25H2,1-4H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 | 379.38 g/mol | CAS Common Chemistry |
| 379.37500000000017 g/mol | RDKit | |
| 378.162954256 g/mol | RDKit | |
| Canonical SMILES | ClC1=C(C=C(C(N)=C1CC)CC)CC=2C=C(C(N)=C(C2Cl)CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C21H28Cl2N2/c1-5-12-9-14(18(22)16(7-3)20(12)24)11-15-10-13(6-2)21(25)17(8-4)19(15)23/h9-10H,5-8,11,24-25H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VIOMIGLBMQVNLY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methylenebis(3-chloro-2,6-diethylaniline) | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 5.998200000000005 | RDKit |
| Molar Refractivity | 112.04680000000005 | RDKit |
