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Molecule
1,4-Benzenediamine, N4,N4-Diethyl-2-Methyl-, Hydrochloride (1:1)
CAS: 2051-79-8 · C11H19ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2051-79-8
- Molecular Formula
- C11H19ClN2
- Molecular Mass
- 214.74 g/mol
Identifiers
CAS Registry Number
2051-79-8
SMILES
CCN(CC)c1ccc(N)c(C)c1.Cl
InChI Key
MPLZNPZPPXERDA-UHFFFAOYSA-N
InChI
InChI=1S/C11H18N2.ClH/c1-4-13(5-2)10-6-7-11(12)9(3)8-10;/h6-8H,4-5,12H2,1-3H3;1H
Names and Synonyms
- 1,4-Benzenediamine, N4,N4-Diethyl-2-Methyl-, Hydrochloride (1:1) Synonym
- 1,4-Benzenediamine, N4,N4-diethyl-2-methyl-, hydrochloride (1:1) Synonym
- Toluene-2,5-diamine, N5,N5-diethyl-, monohydrochloride Synonym
- 1,4-Benzenediamine, N4,N4-diethyl-2-methyl-, monohydrochloride Synonym
- 3-Methyl-4-amino-N,N-diethylaniline hydrochloride Synonym
- 2-Amino-5-(diethylamino)toluene monohydrochloride Synonym
- 3-Methyl-4-amino-N,N-diethylaniline monohydrochloride Synonym
- CD 2 Synonym
- PPD 2 Synonym
- CD 2 (amine) Synonym
- 4-(Diethylamino)-2-methylaniline monohydrochloride Synonym
- N′,N′-Diethyl-2-methyl-1,4-phenylenediamine monohydrochloride Synonym
- 4-Amino-N,N-diethyl-m-toluidine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.74 g/mol | CAS Common Chemistry |
| 214.73999999999998 g/mol | RDKit | |
| 214.737 g/mol | chempirical lib | |
| Canonical SMILES | Cl.NC1=CC=C(C=C1C)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H18N2.ClH/c1-4-13(5-2)10-6-7-11(12)9(3)8-10;/h6-8H,4-5,12H2,1-3H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=MPLZNPZPPXERDA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-Benzenediamine, N4,N4-diethyl-2-methyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.259999999999998 Ų | RDKit |
| 29.26 Ų | RDKit | |
| 29.03 Ų | chempirical lib | |
| LogP | 2.8452200000000007 | RDKit |
| 2.8452 | RDKit | |
| Molar Refractivity | 66.40040000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 214.12367628799998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 214.74 g/mol. Edit any field — others recompute live.
