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Molecule
N-(1-Ethylpropyl)-3,4-Dimethylbenzenamine
CAS: 56038-89-2 · C13H21N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56038-89-2
- Molecular Formula
- C13H21N
- Molecular Mass
- 191.32 g/mol
Identifiers
CAS Registry Number
56038-89-2
SMILES
CCC(CC)Nc1ccc(C)c(C)c1
InChI Key
ZOTRFGNOTDLOAU-UHFFFAOYSA-N
InChI
InChI=1S/C13H21N/c1-5-12(6-2)14-13-8-7-10(3)11(4)9-13/h7-9,12,14H,5-6H2,1-4H3
Names and Synonyms
- N-(1-Ethylpropyl)-3,4-Dimethylbenzenamine Synonym
- Benzenamine, N-(1-ethylpropyl)-3,4-dimethyl- Synonym
- N-(1-Ethylpropyl)-3,4-dimethylbenzenamine Synonym
- N-(1-Ethylpropyl)-3,4-xylidine Synonym
- N-(1-Ethylpropyl)-3,4-dimethylaniline Synonym
- 3,4-Dimethyl-N-(pentan-3-yl)aniline Synonym
- 3,4-Dimethyl-N-pentan-3-ylaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.32 g/mol | CAS Common Chemistry |
| 191.31799999999998 g/mol | RDKit | |
| 191.318 g/mol | RDKit | |
| Canonical SMILES | C=1C=C(C(=CC1NC(CC)CC)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H21N/c1-5-12(6-2)14-13-8-7-10(3)11(4)9-13/h7-9,12,14H,5-6H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZOTRFGNOTDLOAU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(1-Ethylpropyl)-3,4-dimethylbenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 3.903940000000002 | RDKit |
| 3.9039 | RDKit | |
| 3.64 | chempirical lib | |
| Molar Refractivity | 63.908700000000046 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 191.167399672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 191.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H21N.
