methyl 2-[1-(3,4-dimethoxyphenyl)ethylamino]butanoate

C15H23NO4 — CID 115353213

IUPACmethyl 2-[1-(3,4-dimethoxyphenyl)ethylamino]butanoate
SMILESCCC(NC(C)c1ccc(OC)c(OC)c1)C(=O)OC
InChIInChI=1S/C15H23NO4/c1-6-12(15(17)20-5)16-10(2)11-7-8-13(18-3)14(9-11)19-4/h7-10,12,16H,6H2,1-5H3
InChIKeyJEGYOPXFXOJHPI-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.31
Rot. Bonds7

About methyl 2-[1-(3,4-dimethoxyphenyl)ethylamino]butanoate

methyl 2-[1-(3,4-dimethoxyphenyl)ethylamino]butanoate (PubChem CID 115353213) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is methyl 2-[1-(3,4-dimethoxyphenyl)ethylamino]butanoate.

Molecular Properties

Compound Namemethyl 2-[1-(3,4-dimethoxyphenyl)ethylamino]butanoate
PubChem CID115353213
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Namemethyl 2-[1-(3,4-dimethoxyphenyl)ethylamino]butanoate
SMILESCCC(NC(C)c1ccc(OC)c(OC)c1)C(=O)OC
InChIInChI=1S/C15H23NO4/c1-6-12(15(17)20-5)16-10(2)11-7-8-13(18-3)14(9-11)19-4/h7-10,12,16H,6H2,1-5H3
InChIKeyJEGYOPXFXOJHPI-UHFFFAOYSA-N
XLogP2.31
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methylbutanoate
CID 43452132
methyl 2-[1-(4-tert-butylphenyl)ethylamino]butanoate
CID 115320207
methyl 2-[1-(2-methoxy-5-methylphenyl)ethylamino]butanoate
CID 115352551
methyl 2-[1-(5-fluoro-2-methoxyphenyl)ethylamino]butanoate
CID 115282443
methyl 2-[1-(3-bromophenyl)ethylamino]butanoate
CID 113292365
2-[1-(3,4-dimethoxyphenyl)ethylamino]propanoic acid
CID 54959912
methyl 2-(butan-2-ylamino)-2-(3,4-dimethoxyphenyl)acetate
CID 61024813
2-[1-(3,4-dimethoxyphenyl)ethylamino]butan-1-ol
CID 43207184
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-ethylbutanamide
CID 17329435
(2S)-2-amino-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-methylpentanamide
CID 61166177
methyl 2-(3,4-dimethoxyphenyl)-2-(ethylamino)acetate
CID 60788044
2-amino-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylbutanamide
CID 79805617

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3,4-dimethoxyphenyl)ethylamino]butanoate?
The IUPAC name of methyl 2-[1-(3,4-dimethoxyphenyl)ethylamino]butanoate (CID 115353213) is methyl 2-[1-(3,4-dimethoxyphenyl)ethylamino]butanoate.
What is the SMILES notation for methyl 2-[1-(3,4-dimethoxyphenyl)ethylamino]butanoate?
The canonical SMILES for methyl 2-[1-(3,4-dimethoxyphenyl)ethylamino]butanoate is CCC(NC(C)c1ccc(OC)c(OC)c1)C(=O)OC.
What is the InChIKey of methyl 2-[1-(3,4-dimethoxyphenyl)ethylamino]butanoate?
The InChIKey is JEGYOPXFXOJHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-6-12(15(17)20-5)16-10(2)11-7-8-13(18-3)14(9-11)19-4/h7-10,12,16H,6H2,1-5H3.
What are the key properties of methyl 2-[1-(3,4-dimethoxyphenyl)ethylamino]butanoate?
methyl 2-[1-(3,4-dimethoxyphenyl)ethylamino]butanoate has a molecular weight of 281.35 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3,4-dimethoxyphenyl)ethylamino]butanoate is sourced from PubChem (CID 115353213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).