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N-(Phenylmethyl)Glycine
CAS: 17136-36-6 | C9H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17136-36-6
Molecular Formula:
C9H11NO2
Molecular Mass:
165.19 g/mol
Names and Synonyms:
N-(Phenylmethyl)Glycine
Glycine, N-(phenylmethyl)-
Glycine, N-benzyl-
N-(Phenylmethyl)glycine
N-Benzylglycine
(N-Benzylamino)acetic acid
NSC 166840
(Benzylamino)acetic acid
2-(Benzylamino)acetic acid
Identifiers:
SMILES:
O=C(O)CNCc1ccccc1
InChI:
InChI=1S/C9H11NO2/c11-9(12)7-10-6-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12)
Key Properties
Melting Point
198-200 °C
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 | 165.19 g/mol | CAS Common Chemistry |
| 165.192 g/mol | RDKit | |
| 165.078978592 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CNCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2/c11-9(12)7-10-6-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=KGSVNOLLROCJQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 198-200 °C | CAS Common Chemistry |
| Name | N-(Phenylmethyl)glycine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 0.8607999999999996 | RDKit |
| Molar Refractivity | 45.78450000000002 | RDKit |
