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Molecule
4-Methoxy[1,1′-Biphenyl]-3-Amine
CAS: 39811-17-1 · C13H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39811-17-1
- Molecular Formula
- C13H13NO
- Molecular Mass
- 199.25 g/mol
Identifiers
CAS Registry Number
39811-17-1
SMILES
COc1ccc(-c2ccccc2)cc1N
InChI Key
DTYBRSLINXBXMP-UHFFFAOYSA-N
InChI
InChI=1S/C13H13NO/c1-15-13-8-7-11(9-12(13)14)10-5-3-2-4-6-10/h2-9H,14H2,1H3
Names and Synonyms
- 4-Methoxy[1,1′-Biphenyl]-3-Amine Synonym
- [1,1′-Biphenyl]-3-amine, 4-methoxy- Synonym
- 4-Methoxy[1,1′-biphenyl]-3-amine Synonym
- 3-Amino-4-methoxybiphenyl Synonym
- 5-Phenyl-o-anisidine Synonym
- 5-Phenyl-2-anisidine Synonym
- 2-Methoxy-5-phenylaniline Synonym
- (4-Methoxy-1,1′-biphenyl-3-yl)amine Synonym
- 4-Methoxybiphenyl-3-ylamine Synonym
- 4-Methoxybiphenyl-3-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.25 g/mol | CAS Common Chemistry |
| 199.253 g/mol | RDKit | |
| Canonical SMILES | O(C=1C=CC(=CC1N)C=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H13NO/c1-15-13-8-7-11(9-12(13)14)10-5-3-2-4-6-10/h2-9H,14H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DTYBRSLINXBXMP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80-81 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4-Methoxy[1,1′-biphenyl]-3-amine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 2.9444 | RDKit |
| Molar Refractivity | 62.842400000000026 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 199.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H13NO.
