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Molecule
4-Methyldiphenylamine
CAS: 620-84-8 · C13H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 620-84-8
- Molecular Formula
- C13H13N
- Molecular Mass
- 183.25 g/mol
Identifiers
CAS Registry Number
620-84-8
SMILES
Cc1ccc(Nc2ccccc2)cc1
InChI Key
AGHYMXKKEXDUTA-UHFFFAOYSA-N
InChI
InChI=1S/C13H13N/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12/h2-10,14H,1H3
Names and Synonyms
- 4-Methyldiphenylamine Synonym
- Benzenamine, 4-methyl-N-phenyl- Synonym
- p-Toluidine, N-phenyl- Synonym
- 4-Methyl-N-phenylbenzenamine Synonym
- N-Phenyl-p-toluidine Synonym
- 4-Methyldiphenylamine Synonym
- Phenyl-p-tolylamine Synonym
- N-p-Tolylaniline Synonym
- p-Methyldiphenylamine Synonym
- N-Phenyl-4-methylaniline Synonym
- (4-Methylphenyl)phenylamine Synonym
- N-4-Tolylaniline Synonym
- 4-Methyl-N-phenylaniline Synonym
- N-(4-Methylphenyl)-N-phenylamine Synonym
- N-Phenyl-p-toluamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.25 g/mol | CAS Common Chemistry |
| 183.25400000000002 g/mol | RDKit | |
| 183.254 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC(=CC1)NC2=CC=C(C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H13N/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12/h2-10,14H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AGHYMXKKEXDUTA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88-89 °C | CAS Common Chemistry |
| Name | 4-Methyldiphenylamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 3.738620000000002 | RDKit |
| 3.7386 | RDKit | |
| Molar Refractivity | 60.903700000000036 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 183.104799416 g/mol | RDKit |
| Boiling Point | 318 °C @ 727 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 183.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H13N.
