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Molecule
N-(Phenylmethyl)Glycine
CAS: 17136-36-6 · C9H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17136-36-6
- Molecular Formula
- C9H11NO2
- Molecular Mass
- 165.19 g/mol
Identifiers
CAS Registry Number
17136-36-6
SMILES
O=C(O)CNCc1ccccc1
InChI Key
KGSVNOLLROCJQM-UHFFFAOYSA-N
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)
Names and Synonyms
- N-(Phenylmethyl)Glycine Common Name
- Glycine, N-(phenylmethyl)- Synonym
- Glycine, N-benzyl- Synonym
- N-(Phenylmethyl)glycine Synonym
- N-Benzylglycine Synonym
- (N-Benzylamino)acetic acid Synonym
- NSC 166840 Synonym
- (Benzylamino)acetic acid Synonym
- 2-(Benzylamino)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.19 g/mol | CAS Common Chemistry |
| 165.192 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 |
| 0.8608 | RDKit | |
| Molar Refractivity | 45.78450000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 165.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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 = 165.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11NO2.
