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Molecule
(-)-N-(Α-Methylbenzyl)Phthalic Acid Monoamide
CAS: 21752-36-3 · C16H15NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21752-36-3
- Molecular Formula
- C16H15NO3
- Molecular Mass
- 269.30 g/mol
Identifiers
CAS Registry Number
21752-36-3
SMILES
C[C@H](N=C(O)c1ccccc1C(=O)O)c1ccccc1
InChI Key
VCFKXWGKKDZMPO-NSHDSACASA-N
InChI
InChI=1S/C16H15NO3/c1-11(12-7-3-2-4-8-12)17-15(18)13-9-5-6-10-14(13)16(19)20/h2-11H,1H3,(H,17,18)(H,19,20)/t11-/m0/s1
Names and Synonyms
- (-)-N-(Α-Methylbenzyl)Phthalic Acid Monoamide Synonym
- Benzoic acid, 2-[[[(1S)-1-phenylethyl]amino]carbonyl]- Synonym
- Phthalamic acid, N-(α-methylbenzyl)-, (S)- Synonym
- Benzoic acid, 2-[[(1-phenylethyl)amino]carbonyl]-, (S)- Synonym
- 2-[[[(1S)-1-Phenylethyl]amino]carbonyl]benzoic acid Synonym
- (-)-N-(1-Phenylethyl)phthalamic acid Synonym
- (-)-N-(α-Methylbenzyl)phthalic acid monoamide Synonym
- (S)-(-)-N-(α-Methylbenzyl)phthalic acid monoamide Synonym
- (S)-N-(1-Phenylethyl)phthalamic acid Synonym
- (S)-2-((1-Phenylethyl)carbamoyl)benzoicacid Synonym
- 2-[[(1S)-1-Phenylethyl]carbamoyl]benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.30 g/mol | CAS Common Chemistry |
| 269.29999999999995 g/mol | RDKit | |
| 269.3 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1C(=O)NC(C=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H15NO3/c1-11(12-7-3-2-4-8-12)17-15(18)13-9-5-6-10-14(13)16(19)20/h2-11H,1H3,(H,17,18)(H,19,20)/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VCFKXWGKKDZMPO-NSHDSACASA-N | CAS Common Chemistry |
| Name | (-)-N-(α-Methylbenzyl)phthalic acid monoamide | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 3.4506000000000014 | RDKit |
| 3.4506 | RDKit | |
| Molar Refractivity | 77.42410000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 269.10519334 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
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MW = 269.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H15NO3.
