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Molecule
3-Methyldiphenylamine
CAS: 1205-64-7 · C13H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1205-64-7
- Molecular Formula
- C13H13N
- Molecular Mass
- 183.25 g/mol
Identifiers
CAS Registry Number
1205-64-7
SMILES
Cc1cccc(Nc2ccccc2)c1
InChI Key
TWPMMLHBHPYSMT-UHFFFAOYSA-N
InChI
InChI=1S/C13H13N/c1-11-6-5-9-13(10-11)14-12-7-3-2-4-8-12/h2-10,14H,1H3
Names and Synonyms
- 3-Methyldiphenylamine Synonym
- Benzenamine, 3-methyl-N-phenyl- Synonym
- m-Toluidine, N-phenyl- Synonym
- 3-Methyl-N-phenylbenzenamine Synonym
- 3-Methyldiphenylamine Synonym
- N-Phenyl-m-toluidine Synonym
- (3-Methylphenyl)phenylamine Synonym
- N-(3-Methylphenyl)-N-phenylamine Synonym
- N-(3-Methylphenyl)aniline Synonym
- N-Phenyl-3-methylaniline Synonym
- Phenyl-m-tolylamine Synonym
- N-Phenyl-3-toluidine Synonym
- 3-Methyl-N-phenylaniline 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 | |
| Boiling Point | 316 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)NC2=CC=CC(=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H13N/c1-11-6-5-9-13(10-11)14-12-7-3-2-4-8-12/h2-10,14H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TWPMMLHBHPYSMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30 °C | CAS Common Chemistry |
| Name | 3-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 | 60.90370000000003 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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.
