ethyl 2-(ethylaminomethyl)-4-phenylbutanoate

C15H23NO2 — CID 13191431

IUPACethyl 2-(ethylaminomethyl)-4-phenylbutanoate
SMILESCCNCC(CCc1ccccc1)C(=O)OCC
InChIInChI=1S/C15H23NO2/c1-3-16-12-14(15(17)18-4-2)11-10-13-8-6-5-7-9-13/h5-9,14,16H,3-4,10-12H2,1-2H3
InChIKeyWKRGHSSBSIQHSX-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.41
Rot. Bonds8

About ethyl 2-(ethylaminomethyl)-4-phenylbutanoate

ethyl 2-(ethylaminomethyl)-4-phenylbutanoate (PubChem CID 13191431) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is ethyl 2-(ethylaminomethyl)-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-(ethylaminomethyl)-4-phenylbutanoate
PubChem CID13191431
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Nameethyl 2-(ethylaminomethyl)-4-phenylbutanoate
SMILESCCNCC(CCc1ccccc1)C(=O)OCC
InChIInChI=1S/C15H23NO2/c1-3-16-12-14(15(17)18-4-2)11-10-13-8-6-5-7-9-13/h5-9,14,16H,3-4,10-12H2,1-2H3
InChIKeyWKRGHSSBSIQHSX-UHFFFAOYSA-N
XLogP2.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(ethylaminomethyl)-4-phenylbutanoate
CID 70089757
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
ethyl 2-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate
CID 15501159
ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935
N-benzylethanamine;diethyl 2-methylpropanedioate
CID 142885461
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
5-ethoxy-5-oxo-4-phenyl-2-(2-phenylethyl)pentanoic acid
CID 158421860
ethyl 2-[(1-carbamoylcyclopentyl)methyl]-4-phenylbutanoate
CID 141033298
ethyl 3-oxo-4-phenyl-2-(2-phenylethyl)butanoate
CID 139793390
ethyl 2-[2-(3-methoxyphenyl)ethyl]-5-phenylpentanoate
CID 67187832
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
(3R)-3-methoxycarbonyl-5-phenylpentanoic acid
CID 18652850

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethylaminomethyl)-4-phenylbutanoate?
The IUPAC name of ethyl 2-(ethylaminomethyl)-4-phenylbutanoate (CID 13191431) is ethyl 2-(ethylaminomethyl)-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-(ethylaminomethyl)-4-phenylbutanoate?
The canonical SMILES for ethyl 2-(ethylaminomethyl)-4-phenylbutanoate is CCNCC(CCc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-(ethylaminomethyl)-4-phenylbutanoate?
The InChIKey is WKRGHSSBSIQHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-3-16-12-14(15(17)18-4-2)11-10-13-8-6-5-7-9-13/h5-9,14,16H,3-4,10-12H2,1-2H3.
What are the key properties of ethyl 2-(ethylaminomethyl)-4-phenylbutanoate?
ethyl 2-(ethylaminomethyl)-4-phenylbutanoate has a molecular weight of 249.35 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethylaminomethyl)-4-phenylbutanoate is sourced from PubChem (CID 13191431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).