chempirical

β-Amino-4-ethylbenzenepropanoic acid

C11H15NO2CAS 117391-52-3193.25 g/mol

Open in Covalent MOL file
NH2OOH
Carboxylic acidPrimary amine

Properties

Molecular formula
C11H15NO2
Molar mass
193.25 g/mol
Exact mass
193.1103 Da
logP
1.72Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
4

Identifiers

CAS number
117391-52-3
SMILES
CCc1ccc(C(N)CC(=O)O)cc1
InChIKey
CZOSHSPOVINZEF-UHFFFAOYSA-N
InChI
InChI=1S/C11H15NO2/c1-2-8-3-5-9(6-4-8)10(12)7-11(13)14/h3-6,10H,2,7,12H2,1H3,(H,13,14)

Weigh it out

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

Names and synonyms

3 names
  • Benzenepropanoic acid, β-amino-4-ethyl-
  • 3-Amino-3-(4-ethylphenyl)propanoic acid
  • 3-Amino-3-(4-ethyl-phenyl)-propionic acid

Work with β-Amino-4-ethylbenzenepropanoic acid

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

(+)-3-Amino-3-phenylpropanoic acid13921-90-964 % similar (-)-3-Amino-3-phenylpropanoic acid40856-44-864 % similar (S)-3-Amino-3-(4-chloro-phenyl)-propionic acid131690-60-363 % similar (βR)-β-Amino-4-chlorobenzenepropanoic acid131690-61-463 % similar (S)-β-Amino-β-(4-bromophenyl)propionic acid275826-36-363 % similar (S)-3-Amino-3-(4-methoxy-phenyl)-propionic acid131690-56-763 % similar (R)-3-Amino-3-(4-methoxy-phenyl)-propionic acid131690-57-863 % similar (3R)-3-Amino-3-phenylpropanoic acid hydrochloride83649-48-359 % similar

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

Same formula

Ethyl 4-(dimethylamino)benzoate10287-53-3 (3R,4R)-(-)-1-Benzyl-3,4-pyrrolidindiol163439-82-5 6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline1745-07-9 4-(Diethylamino)-2-hydroxybenzaldehyde17754-90-4 N,N-Diethyl-2-hydroxybenzamide19311-91-2 1-Methylethyl 3-amino-4-methylbenzoate21447-47-2 2-Dimethylaminoethyl benzoate2208-05-1 Isoprocarb2631-40-5

Elsewhere

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