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N-Benzylglycine Ethyl Ester
CAS: 6436-90-4 | C11H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6436-90-4
Molecular Formula:
C11H15NO2
Molecular Mass:
193.25 g/mol
Names and Synonyms:
N-Benzylglycine Ethyl Ester
Glycine, N-(phenylmethyl)-, ethyl ester
Glycine, N-benzyl-, ethyl ester
Ethyl N-benzylglycinate
N-Benzylglycine ethyl ester
N-(Ethoxycarbonylmethyl)-N-benzylamine
N-(Phenylmethyl)glycine ethyl ester
N-Benzyl-O-ethylglycinate
Ethyl N-benzylglycine
(Benzylamino)acetic acid ethyl ester
Ethyl benzylaminoacetate
Ethyl 2-(benzylamino)acetate
Identifiers:
SMILES:
CCOC(=O)CNCc1ccccc1
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
Key Properties
Boiling Point
153-154 °C @ Press: 13 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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 | 193.25 g/mol | CAS Common Chemistry |
| 193.24600000000004 g/mol | RDKit | |
| 193.11027872 g/mol | RDKit | |
| Boiling Point | 153-154 °C @ Press: 13 Torr | CAS Common Chemistry |
| 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 | RDKit |
