methyl 2-(ethylaminomethyl)-4-phenylbutanoate

C14H21NO2 — CID 70089757

IUPACmethyl 2-(ethylaminomethyl)-4-phenylbutanoate
SMILESCCNCC(CCc1ccccc1)C(=O)OC
InChIInChI=1S/C14H21NO2/c1-3-15-11-13(14(16)17-2)10-9-12-7-5-4-6-8-12/h4-8,13,15H,3,9-11H2,1-2H3
InChIKeyZPOGDEYROAUGBY-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.02
Rot. Bonds7

About methyl 2-(ethylaminomethyl)-4-phenylbutanoate

methyl 2-(ethylaminomethyl)-4-phenylbutanoate (PubChem CID 70089757) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl 2-(ethylaminomethyl)-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-(ethylaminomethyl)-4-phenylbutanoate
PubChem CID70089757
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl 2-(ethylaminomethyl)-4-phenylbutanoate
SMILESCCNCC(CCc1ccccc1)C(=O)OC
InChIInChI=1S/C14H21NO2/c1-3-15-11-13(14(16)17-2)10-9-12-7-5-4-6-8-12/h4-8,13,15H,3,9-11H2,1-2H3
InChIKeyZPOGDEYROAUGBY-UHFFFAOYSA-N
XLogP2.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(ethylaminomethyl)-4-phenylbutanoate
CID 13191431
(3R)-3-methoxycarbonyl-5-phenylpentanoic acid
CID 18652850
methyl 4-oxo-2-(2-phenylethyl)pentanoate
CID 100937736
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate
CID 156758863
4-methoxycarbonyl-2-methyl-6-phenylhexanoic acid
CID 20548321
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
methyl (2S)-2-(chloroamino)-4-phenylbutanoate
CID 121299211
acetic acid;methyl (2S)-2-amino-4-phenylbutanoate
CID 170899372
(3R)-3-methoxycarbonyl-6-phenylhexanoic acid
CID 67881908
methyl 4-methyl-3-oxo-2-(2-phenylethyl)pentanoate
CID 18370896

Frequently Asked Questions

What is the IUPAC name of methyl 2-(ethylaminomethyl)-4-phenylbutanoate?
The IUPAC name of methyl 2-(ethylaminomethyl)-4-phenylbutanoate (CID 70089757) is methyl 2-(ethylaminomethyl)-4-phenylbutanoate.
What is the SMILES notation for methyl 2-(ethylaminomethyl)-4-phenylbutanoate?
The canonical SMILES for methyl 2-(ethylaminomethyl)-4-phenylbutanoate is CCNCC(CCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-(ethylaminomethyl)-4-phenylbutanoate?
The InChIKey is ZPOGDEYROAUGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-15-11-13(14(16)17-2)10-9-12-7-5-4-6-8-12/h4-8,13,15H,3,9-11H2,1-2H3.
What are the key properties of methyl 2-(ethylaminomethyl)-4-phenylbutanoate?
methyl 2-(ethylaminomethyl)-4-phenylbutanoate has a molecular weight of 235.33 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(ethylaminomethyl)-4-phenylbutanoate is sourced from PubChem (CID 70089757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).