2-amino-4-bromo-5-(2-butoxyethoxy)benzoic acid

C13H18BrNO4 — CID 114278437

IUPAC2-amino-4-bromo-5-(2-butoxyethoxy)benzoic acid
SMILESCCCCOCCOc1cc(C(=O)O)c(N)cc1Br
InChIInChI=1S/C13H18BrNO4/c1-2-3-4-18-5-6-19-12-7-9(13(16)17)11(15)8-10(12)14/h7-8H,2-6,15H2,1H3,(H,16,17)
InChIKeyPRIYKJFJTHFKOT-UHFFFAOYSA-N
MW332.19 g/mol
LogP2.92
Rot. Bonds8

About 2-amino-4-bromo-5-(2-butoxyethoxy)benzoic acid

2-amino-4-bromo-5-(2-butoxyethoxy)benzoic acid (PubChem CID 114278437) has the molecular formula C13H18BrNO4 and a molecular weight of 332.19 g/mol. Its IUPAC name is 2-amino-4-bromo-5-(2-butoxyethoxy)benzoic acid.

Molecular Properties

Compound Name2-amino-4-bromo-5-(2-butoxyethoxy)benzoic acid
PubChem CID114278437
Molecular FormulaC13H18BrNO4
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Name2-amino-4-bromo-5-(2-butoxyethoxy)benzoic acid
SMILESCCCCOCCOc1cc(C(=O)O)c(N)cc1Br
InChIInChI=1S/C13H18BrNO4/c1-2-3-4-18-5-6-19-12-7-9(13(16)17)11(15)8-10(12)14/h7-8H,2-6,15H2,1H3,(H,16,17)
InChIKeyPRIYKJFJTHFKOT-UHFFFAOYSA-N
XLogP2.92
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

benzene-1,4-diamine;2,5-bis[2-(2-propoxyethoxy)ethoxy]terephthalic acid
CID 90762646
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838
3-amino-4-(2-butoxyethoxy)benzoic acid
CID 54888103
4-bromo-3-(2-butoxyethoxy)aniline
CID 103009126
2-bromo-5-butoxy-4-methylbenzoic acid
CID 170777725
3-bromo-2-(2-butoxyethoxy)benzoic acid
CID 54956549
2-amino-4-(2-propoxyethoxy)benzoic acid
CID 104501054
2-amino-4-methoxy-5-pentoxybenzoic acid
CID 43380063
5-bromo-4-[3-(2-methoxyethoxy)propoxy]-2-methylaniline
CID 114048423
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
4-amino-3-(2-butoxyethoxy)benzamide
CID 63356668
2-amino-4-fluoro-5-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103403914

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-5-(2-butoxyethoxy)benzoic acid?
The IUPAC name of 2-amino-4-bromo-5-(2-butoxyethoxy)benzoic acid (CID 114278437) is 2-amino-4-bromo-5-(2-butoxyethoxy)benzoic acid.
What is the SMILES notation for 2-amino-4-bromo-5-(2-butoxyethoxy)benzoic acid?
The canonical SMILES for 2-amino-4-bromo-5-(2-butoxyethoxy)benzoic acid is CCCCOCCOc1cc(C(=O)O)c(N)cc1Br.
What is the InChIKey of 2-amino-4-bromo-5-(2-butoxyethoxy)benzoic acid?
The InChIKey is PRIYKJFJTHFKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4/c1-2-3-4-18-5-6-19-12-7-9(13(16)17)11(15)8-10(12)14/h7-8H,2-6,15H2,1H3,(H,16,17).
What are the key properties of 2-amino-4-bromo-5-(2-butoxyethoxy)benzoic acid?
2-amino-4-bromo-5-(2-butoxyethoxy)benzoic acid has a molecular weight of 332.19 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-5-(2-butoxyethoxy)benzoic acid is sourced from PubChem (CID 114278437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).