2-(3-bromo-5-methoxyanilino)hexanoic acid

C13H18BrNO3 — CID 103262077

IUPAC2-(3-bromo-5-methoxyanilino)hexanoic acid
SMILESCCCCC(Nc1cc(Br)cc(OC)c1)C(=O)O
InChIInChI=1S/C13H18BrNO3/c1-3-4-5-12(13(16)17)15-10-6-9(14)7-11(8-10)18-2/h6-8,12,15H,3-5H2,1-2H3,(H,16,17)
InChIKeyQMLCHDODMQXNRE-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.51
Rot. Bonds7

About 2-(3-bromo-5-methoxyanilino)hexanoic acid

2-(3-bromo-5-methoxyanilino)hexanoic acid (PubChem CID 103262077) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-(3-bromo-5-methoxyanilino)hexanoic acid.

Molecular Properties

Compound Name2-(3-bromo-5-methoxyanilino)hexanoic acid
PubChem CID103262077
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Name2-(3-bromo-5-methoxyanilino)hexanoic acid
SMILESCCCCC(Nc1cc(Br)cc(OC)c1)C(=O)O
InChIInChI=1S/C13H18BrNO3/c1-3-4-5-12(13(16)17)15-10-6-9(14)7-11(8-10)18-2/h6-8,12,15H,3-5H2,1-2H3,(H,16,17)
InChIKeyQMLCHDODMQXNRE-UHFFFAOYSA-N
XLogP3.51
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3-bromo-5-methoxyanilino)hexanoate
CID 103262055
ethyl 2-(3-bromo-5-methoxyanilino)pentanoate
CID 83041235
(2S)-2-[(5-bromo-3-pyridinyl)amino]hexanoic acid
CID 122063013
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-methoxyanilino)butanoic acid
CID 82868127
2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 82858920
2-(4-bromoanilino)octanoic acid
CID 55223557
2-(3-bromo-5-methoxyanilino)-2-cyclopropylacetic acid
CID 103262074
N-hydroxy-2-(3-methoxyanilino)hexanamide
CID 87720866
(2R)-2-(4-methoxyanilino)pentanoic acid
CID 11085419

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-methoxyanilino)hexanoic acid?
The IUPAC name of 2-(3-bromo-5-methoxyanilino)hexanoic acid (CID 103262077) is 2-(3-bromo-5-methoxyanilino)hexanoic acid.
What is the SMILES notation for 2-(3-bromo-5-methoxyanilino)hexanoic acid?
The canonical SMILES for 2-(3-bromo-5-methoxyanilino)hexanoic acid is CCCCC(Nc1cc(Br)cc(OC)c1)C(=O)O.
What is the InChIKey of 2-(3-bromo-5-methoxyanilino)hexanoic acid?
The InChIKey is QMLCHDODMQXNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-3-4-5-12(13(16)17)15-10-6-9(14)7-11(8-10)18-2/h6-8,12,15H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 2-(3-bromo-5-methoxyanilino)hexanoic acid?
2-(3-bromo-5-methoxyanilino)hexanoic acid has a molecular weight of 316.20 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-methoxyanilino)hexanoic acid is sourced from PubChem (CID 103262077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).