N-Ethyl-N-phenyl-β-alanine methyl ester

C₁₂H₁₇NO₂CAS 21608-06-0207.27 g/mol

Open in Covalent MOL file

Ester Tertiary amine

Properties

Molecular formula: C₁₂H₁₇NO₂
Molar mass: 207.27 g/mol
Exact mass: 207.1259 Da
Boiling point: 122–126 °C (at 3 Torr)
logP: 2.08Crippen estimate
Polar surface area: 29.5 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 5

Identifiers

CAS number

21608-06-0

SMILES

CCN(CCC(=O)OC)c1ccccc1

InChIKey

AGKYCLGMYBHGSV-UHFFFAOYSA-N

InChI

InChI=1S/C12H17NO2/c1-3-13(10-9-12(14)15-2)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3

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Names and synonyms

4 names

β-Alanine, N-ethyl-N-phenyl-, methyl ester
N-Ethyl-N-β-methoxycarbonylethylaniline
N-β-Carbomethoxyethyl-N-ethylaminobenzene
N-Ethyl-N-2-(methoxycarbonyl)ethylaniline

Work with N-Ethyl-N-phenyl-β-alanine methyl 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-(3-Methoxy-3-oxopropyl)-N-phenyl-β-alanine methyl ester53733-94-182 % similar Methyl 3-phenylpropionate103-25-353 % similar N-[3-(Acetylamino)phenyl]-N-(3-methoxy-3-oxopropyl)-β-alanine methyl ester61038-96-850 % similar Diethylaniline91-66-750 % similar N-Ethyl-N-(2-chloroethyl)aniline92-49-950 % similar 2-(Ethylphenylamino)ethanol92-50-249 % similar 3-(Ethylphenylamino)propanenitrile148-87-848 % similar Methyl phenylacetate101-41-746 % similar

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

Same formula

Ethyl 2-[4-(dimethylamino)phenyl]acetate17078-29-4 4-[Ethyl(2-hydroxyethyl)amino]-2-methylbenzaldehyde21850-52-2 N-(Phenylmethyl)-β-alanine ethyl ester23583-21-3 Hexyl nicotinate23597-82-2 Promecarb2631-37-0 Ciclopirox29342-05-0 Fenobucarb3766-81-2 4-(Phenylmethyl)-2-morpholinemethanol40987-24-4

Elsewhere

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