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Molecule
3-Amino-4-Methoxy-N-Phenylbenzamide
CAS: 120-35-4 · C14H14N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 120-35-4
- Molecular Formula
- C14H14N2O2
- Molecular Mass
- 242.28 g/mol
Identifiers
CAS Registry Number
120-35-4
SMILES
COc1ccc(C(O)=Nc2ccccc2)cc1N
InChI Key
LHMQDVIHBXWNII-UHFFFAOYSA-N
InChI
InChI=1S/C14H14N2O2/c1-18-13-8-7-10(9-12(13)15)14(17)16-11-5-3-2-4-6-11/h2-9H,15H2,1H3,(H,16,17)
Names and Synonyms
- 3-Amino-4-Methoxy-N-Phenylbenzamide Systematic Name
- Benzamide, 3-amino-4-methoxy-N-phenyl- Synonym
- p-Anisanilide, 3-amino- Synonym
- 3-Amino-4-methoxy-N-phenylbenzamide Synonym
- 3-Amino-p-anisanilide Synonym
- 3-Amino-4-methoxybenzanilide Synonym
- 1-Amino-2-methoxybenzene-5-carboxylic acid phenylamide Synonym
- NSC 50647 Synonym
- 3-Amino-4-methoxy-N-phenylbenzoic acid amide Synonym
- M 40 (pigment) Synonym
- M 40 Synonym
- N-Phenyl-3-amino-4-methoxybenzenecarboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.28 g/mol | CAS Common Chemistry |
| 242.27800000000002 g/mol | RDKit | |
| 242.278 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC=CC1)C2=CC=C(OC)C(N)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H14N2O2/c1-18-13-8-7-10(9-12(13)15)14(17)16-11-5-3-2-4-6-11/h2-9H,15H2,1H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=LHMQDVIHBXWNII-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Amino-4-methoxy-N-phenylbenzamide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 67.84 Ų | RDKit |
| LogP | 2.9137000000000004 | RDKit |
| 2.9137 | RDKit | |
| Molar Refractivity | 72.67420000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 242.105527688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 242.28 g/mol. Edit any field — others recompute live.
