chempirical

N-(Phenylmethyl)-β-alanine ethyl ester

C12H17NO2CAS 23583-21-3207.27 g/mol

Open in Covalent MOL file
OONH
EsterSecondary amine

Properties

Molecular formula
C12H17NO2
Molar mass
207.27 g/mol
Exact mass
207.1259 Da
Density
1.9126 g/mL (at 20 °C)
Boiling point
132–134 °C (at 2 Torr)
logP
1.73Crippen estimate
Polar surface area
38.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
6

Identifiers

CAS number
23583-21-3
SMILES
CCOC(=O)CCNCc1ccccc1
InChIKey
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

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Type any one amount. The others follow from the molar mass and density.

Names and synonyms

10 names
  • β-Alanine, N-(phenylmethyl)-, ethyl ester
  • β-Alanine, N-benzyl-, ethyl ester
  • Ethyl 3-(benzylamino)propionate
  • Ethyl N-benzyl-β-alaninate
  • N-Benzyl-3-aminopropionic acid ethyl ester
  • NSC 74954
  • 3-Benzylaminopropionic acid ethyl ester
  • Ethyl 3-(benzylamino)propanoate
  • 3-(Benzylamino)propanoic acid ethyl ester
  • N-Benzyl-β-alanine ethyl ester

Work with N-(Phenylmethyl)-β-alanine ethyl ester

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

N-Benzylglycine ethyl ester6436-90-473 % similar Ethyl 3-phenylpropanoate2021-28-567 % similar Ethyl phenylacetate101-97-359 % similar N-2-Pyridinyl-β-alanine ethyl ester103041-38-953 % similar N-Phenylglycine ethyl ester2216-92-451 % similar Ethyl 4-(4-cyanophenyl)butanoate131379-33-449 % similar Benzyl butyrate103-37-749 % similar Ethyl 2-phenoxyacetate2555-49-949 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Ethyl 2-[4-(dimethylamino)phenyl]acetate17078-29-4 N-Ethyl-N-phenyl-β-alanine methyl ester21608-06-0 4-[Ethyl(2-hydroxyethyl)amino]-2-methylbenzaldehyde21850-52-2 Hexyl nicotinate23597-82-2 Promecarb2631-37-0 Ciclopirox29342-05-0 Fenobucarb3766-81-2 4-(Phenylmethyl)-2-morpholinemethanol40987-24-4

Elsewhere

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