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Molecule
3-Methoxydiphenylamine
CAS: 101-16-6 · C13H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 101-16-6
- Molecular Formula
- C13H13NO
- Molecular Mass
- 199.25 g/mol
Identifiers
CAS Registry Number
101-16-6
SMILES
COc1cccc(Nc2ccccc2)c1
InChI Key
MKASXAGBWHIGCF-UHFFFAOYSA-N
InChI
InChI=1S/C13H13NO/c1-15-13-9-5-8-12(10-13)14-11-6-3-2-4-7-11/h2-10,14H,1H3
Names and Synonyms
- 3-Methoxydiphenylamine Systematic Name
- N-(m-Methoxyphenyl)aniline Synonym
- Benzenamine, 3-methoxy-N-phenyl- Synonym
- m-Anisidine, N-phenyl- Synonym
- 3-Methoxy-N-phenylbenzenamine Synonym
- N-Phenyl-m-anisidine Synonym
- 3-Methoxydiphenylamine Synonym
- m-Methoxydiphenylamine Synonym
- N-(3-Methoxyphenyl)-N-phenylamine Synonym
- 3-Methoxy-N-phenylaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.25 g/mol | CAS Common Chemistry |
| 199.25300000000001 g/mol | RDKit | |
| 199.253 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=CC(=C1)NC=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H13NO/c1-15-13-9-5-8-12(10-13)14-11-6-3-2-4-7-11/h2-10,14H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MKASXAGBWHIGCF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73 °C | CAS Common Chemistry |
| Name | 3-Methoxydiphenylamine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 21.259999999999998 Ų | RDKit |
| 21.26 Ų | RDKit | |
| LogP | 3.4388000000000014 | RDKit |
| 3.4388 | RDKit | |
| Molar Refractivity | 62.718700000000034 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 199.099714036 g/mol | RDKit |
| Boiling Point | 136-138 °C @ 0.07 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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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 = 199.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H13NO.
