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Molecule
N-(Phenylmethyl)-Β-Alanine Ethyl Ester
CAS: 23583-21-3 · C12H17NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 23583-21-3
- Molecular Formula
- C12H17NO2
- Molecular Mass
- 207.27 g/mol
Identifiers
CAS Registry Number
23583-21-3
SMILES
CCOC(=O)CCNCc1ccccc1
InChI Key
HCTJHQFFNDLDPF-UHFFFAOYSA-N
InChI
InChI=1S/C12H17NO2/c1-2-15-12(14)8-9-13-10-11-6-4-3-5-7-11/h3-7,13H,2,8-10H2,1H3
Names and Synonyms
- N-(Phenylmethyl)-Β-Alanine Ethyl Ester Common Name
- β-Alanine, N-(phenylmethyl)-, ethyl ester Synonym
- β-Alanine, N-benzyl-, ethyl ester Synonym
- N-(Phenylmethyl)-β-alanine ethyl ester Synonym
- Ethyl 3-(benzylamino)propionate Synonym
- Ethyl N-benzyl-β-alaninate Synonym
- N-Benzyl-3-aminopropionic acid ethyl ester Synonym
- NSC 74954 Synonym
- 3-Benzylaminopropionic acid ethyl ester Synonym
- Ethyl 3-(benzylamino)propanoate Synonym
- 3-(Benzylamino)propanoic acid ethyl ester Synonym
- N-Benzyl-β-alanine ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.27 g/mol | CAS Common Chemistry |
| 207.27300000000002 g/mol | RDKit | |
| 207.273 g/mol | RDKit | |
| Density | 1.91 g/cm³ | CAS Common Chemistry |
| 1.9126 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC)CCNCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H17NO2/c1-2-15-12(14)8-9-13-10-11-6-4-3-5-7-11/h3-7,13H,2,8-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HCTJHQFFNDLDPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(Phenylmethyl)-β-alanine ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.33 Ų | RDKit |
| LogP | 1.7293999999999998 | RDKit |
| 1.7294 | RDKit | |
| Molar Refractivity | 59.39870000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 207.125928784 g/mol | RDKit |
| Boiling Point | 132-134 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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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Quick conversion
MW = 207.27 g/mol; density = 1.910 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H17NO2.
