ethyl 2-(3-bromo-5-methoxyanilino)pentanoate

C14H20BrNO3 — CID 83041235

IUPACethyl 2-(3-bromo-5-methoxyanilino)pentanoate
SMILESCCCC(Nc1cc(Br)cc(OC)c1)C(=O)OCC
InChIInChI=1S/C14H20BrNO3/c1-4-6-13(14(17)19-5-2)16-11-7-10(15)8-12(9-11)18-3/h7-9,13,16H,4-6H2,1-3H3
InChIKeyJCXPLTDYFVCJCS-UHFFFAOYSA-N
MW330.22 g/mol
LogP3.60
Rot. Bonds7

About ethyl 2-(3-bromo-5-methoxyanilino)pentanoate

ethyl 2-(3-bromo-5-methoxyanilino)pentanoate (PubChem CID 83041235) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is ethyl 2-(3-bromo-5-methoxyanilino)pentanoate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-5-methoxyanilino)pentanoate
PubChem CID83041235
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Nameethyl 2-(3-bromo-5-methoxyanilino)pentanoate
SMILESCCCC(Nc1cc(Br)cc(OC)c1)C(=O)OCC
InChIInChI=1S/C14H20BrNO3/c1-4-6-13(14(17)19-5-2)16-11-7-10(15)8-12(9-11)18-3/h7-9,13,16H,4-6H2,1-3H3
InChIKeyJCXPLTDYFVCJCS-UHFFFAOYSA-N
XLogP3.60
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3-bromo-5-methoxyanilino)hexanoate
CID 103262055
2-(3-bromo-5-methoxyanilino)hexanoic acid
CID 103262077
ethyl N-(3-bromo-5-methoxyphenyl)carbamate
CID 82859669
ethyl 2-(4-methoxy-3-methylanilino)pentanoate
CID 79040257
ethyl 2-(4-methoxy-2-methylanilino)pentanoate
CID 78964712
methyl 2-(3-fluoro-5-methylanilino)pentanoate
CID 79050514
3-(3-bromo-5-methoxyanilino)butanoic acid
CID 82868127
ethyl 2-(4-methoxyanilino)hexanoate
CID 61352956
2-(3-bromo-5-methoxyanilino)-N-pentylpropanamide
CID 82867453
3-bromo-5-methoxy-N-octan-2-ylaniline
CID 82857926
3-bromo-5-methoxy-N-nonan-2-ylaniline
CID 82857292
3-[(3-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid
CID 82861250

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-5-methoxyanilino)pentanoate?
The IUPAC name of ethyl 2-(3-bromo-5-methoxyanilino)pentanoate (CID 83041235) is ethyl 2-(3-bromo-5-methoxyanilino)pentanoate.
What is the SMILES notation for ethyl 2-(3-bromo-5-methoxyanilino)pentanoate?
The canonical SMILES for ethyl 2-(3-bromo-5-methoxyanilino)pentanoate is CCCC(Nc1cc(Br)cc(OC)c1)C(=O)OCC.
What is the InChIKey of ethyl 2-(3-bromo-5-methoxyanilino)pentanoate?
The InChIKey is JCXPLTDYFVCJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-4-6-13(14(17)19-5-2)16-11-7-10(15)8-12(9-11)18-3/h7-9,13,16H,4-6H2,1-3H3.
What are the key properties of ethyl 2-(3-bromo-5-methoxyanilino)pentanoate?
ethyl 2-(3-bromo-5-methoxyanilino)pentanoate has a molecular weight of 330.22 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-5-methoxyanilino)pentanoate is sourced from PubChem (CID 83041235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).