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Molecule
N-Benzylanthranilic Acid
CAS: 6622-55-5 · C14H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6622-55-5
- Molecular Formula
- C14H13NO2
- Molecular Mass
- 227.26 g/mol
Identifiers
CAS Registry Number
6622-55-5
SMILES
O=C(O)c1ccccc1NCc1ccccc1
InChI Key
JGQKORRBYIBYOF-UHFFFAOYSA-N
InChI
InChI=1S/C14H13NO2/c16-14(17)12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9,15H,10H2,(H,16,17)
Names and Synonyms
- N-Benzylanthranilic Acid Synonym
- Benzoic acid, 2-[(phenylmethyl)amino]- Synonym
- Anthranilic acid, N-benzyl- Synonym
- 2-[(Phenylmethyl)amino]benzoic acid Synonym
- N-Benzylanthranilic acid Synonym
- N-Benzyl-o-aminobenzoic acid Synonym
- 2-(Phenylmethylamino)benzoic acid Synonym
- 2-(N-Benzylamino)benzoic acid Synonym
- NSC 54454 Synonym
- NSC 54640 Synonym
- 2-(Benzylamino)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.26 g/mol | CAS Common Chemistry |
| 227.26299999999998 g/mol | RDKit | |
| 227.263 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1NCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H13NO2/c16-14(17)12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9,15H,10H2,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=JGQKORRBYIBYOF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175 °C | CAS Common Chemistry |
| Name | N-Benzylanthranilic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 2.996900000000001 | RDKit |
| 2.9969 | RDKit | |
| Molar Refractivity | 67.17000000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 227.094628656 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 = 227.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H13NO2.
