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(-)-N-(Α-Methylbenzyl)Phthalic Acid Monoamide
CAS: 21752-36-3 | C16H15NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21752-36-3
Molecular Formula:
C16H15NO3
Molecular Mass:
269.30 g/mol
Names and Synonyms:
(-)-N-(Α-Methylbenzyl)Phthalic Acid Monoamide
Benzoic acid, 2-[[[(1S)-1-phenylethyl]amino]carbonyl]-
Phthalamic acid, N-(α-methylbenzyl)-, (S)-
Benzoic acid, 2-[[(1-phenylethyl)amino]carbonyl]-, (S)-
2-[[[(1S)-1-Phenylethyl]amino]carbonyl]benzoic acid
(-)-N-(1-Phenylethyl)phthalamic acid
(-)-N-(α-Methylbenzyl)phthalic acid monoamide
(S)-(-)-N-(α-Methylbenzyl)phthalic acid monoamide
(S)-N-(1-Phenylethyl)phthalamic acid
(S)-2-((1-Phenylethyl)carbamoyl)benzoicacid
2-[[(1S)-1-Phenylethyl]carbamoyl]benzoic acid
Identifiers:
SMILES:
C[C@H](N=C(O)c1ccccc1C(=O)O)c1ccccc1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.30 g/mol | CAS Common Chemistry |
| 269.29999999999995 g/mol | RDKit | |
| 269.10519334 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 |
| Molar Refractivity | 77.42410000000004 | RDKit |
