methyl 2-(3-bromo-5-methoxyanilino)hexanoate

C14H20BrNO3 — CID 103262055

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

About methyl 2-(3-bromo-5-methoxyanilino)hexanoate

methyl 2-(3-bromo-5-methoxyanilino)hexanoate (PubChem CID 103262055) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is methyl 2-(3-bromo-5-methoxyanilino)hexanoate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-5-methoxyanilino)hexanoate
PubChem CID103262055
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Namemethyl 2-(3-bromo-5-methoxyanilino)hexanoate
SMILESCCCCC(Nc1cc(Br)cc(OC)c1)C(=O)OC
InChIInChI=1S/C14H20BrNO3/c1-4-5-6-13(14(17)19-3)16-11-7-10(15)8-12(9-11)18-2/h7-9,13,16H,4-6H2,1-3H3
InChIKeyBOIHTHXGYNSFNI-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

2-(3-bromo-5-methoxyanilino)hexanoic acid
CID 103262077
ethyl 2-(3-bromo-5-methoxyanilino)pentanoate
CID 83041235
methyl 2-(3-bromoanilino)hexanoate
CID 61351760
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
methyl 2-(4-fluoroanilino)hexanoate
CID 61353749
ethyl 2-(4-methoxyanilino)hexanoate
CID 61352956
N-hydroxy-2-(3-methoxyanilino)hexanamide
CID 87720866
3-(3-bromo-5-methoxyanilino)butanoic acid
CID 82868127
methyl 2-(3-acetamidoanilino)hexanoate
CID 103868306
ethyl N-(3-bromo-5-methoxyphenyl)carbamate
CID 82859669

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-5-methoxyanilino)hexanoate?
The IUPAC name of methyl 2-(3-bromo-5-methoxyanilino)hexanoate (CID 103262055) is methyl 2-(3-bromo-5-methoxyanilino)hexanoate.
What is the SMILES notation for methyl 2-(3-bromo-5-methoxyanilino)hexanoate?
The canonical SMILES for methyl 2-(3-bromo-5-methoxyanilino)hexanoate is CCCCC(Nc1cc(Br)cc(OC)c1)C(=O)OC.
What is the InChIKey of methyl 2-(3-bromo-5-methoxyanilino)hexanoate?
The InChIKey is BOIHTHXGYNSFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-4-5-6-13(14(17)19-3)16-11-7-10(15)8-12(9-11)18-2/h7-9,13,16H,4-6H2,1-3H3.
What are the key properties of methyl 2-(3-bromo-5-methoxyanilino)hexanoate?
methyl 2-(3-bromo-5-methoxyanilino)hexanoate 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 methyl 2-(3-bromo-5-methoxyanilino)hexanoate is sourced from PubChem (CID 103262055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).