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Molecule
N-Benzylglycine Ethyl Ester
CAS: 6436-90-4 · C11H15NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6436-90-4
- Molecular Formula
- C11H15NO2
- Molecular Mass
- 193.25 g/mol
Identifiers
CAS Registry Number
6436-90-4
SMILES
CCOC(=O)CNCc1ccccc1
InChI Key
ULOLIZHBYWAICY-UHFFFAOYSA-N
InChI
InChI=1S/C11H15NO2/c1-2-14-11(13)9-12-8-10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3
Names and Synonyms
- N-Benzylglycine Ethyl Ester Common Name
- Glycine, N-(phenylmethyl)-, ethyl ester Synonym
- Glycine, N-benzyl-, ethyl ester Synonym
- Ethyl N-benzylglycinate Synonym
- N-Benzylglycine ethyl ester Synonym
- N-(Ethoxycarbonylmethyl)-N-benzylamine Synonym
- N-(Phenylmethyl)glycine ethyl ester Synonym
- N-Benzyl-O-ethylglycinate Synonym
- Ethyl N-benzylglycine Synonym
- (Benzylamino)acetic acid ethyl ester Synonym
- Ethyl benzylaminoacetate Synonym
- Ethyl 2-(benzylamino)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.25 g/mol | CAS Common Chemistry |
| 193.24600000000004 g/mol | RDKit | |
| 193.246 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CNCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO2/c1-2-14-11(13)9-12-8-10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ULOLIZHBYWAICY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Benzylglycine ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.33 Ų | RDKit |
| LogP | 1.3393 | RDKit |
| Molar Refractivity | 54.781700000000036 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 193.11027872 g/mol | RDKit |
| Boiling Point | 153-154 °C @ 13 Torr | CAS Common Chemistry |
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 = 193.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15NO2.
