3-bromo-5-[2-(3-methylbutoxy)ethylamino]benzoic acid

C14H20BrNO3 — CID 102822610

IUPAC3-bromo-5-[2-(3-methylbutoxy)ethylamino]benzoic acid
SMILESCC(C)CCOCCNc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C14H20BrNO3/c1-10(2)3-5-19-6-4-16-13-8-11(14(17)18)7-12(15)9-13/h7-10,16H,3-6H2,1-2H3,(H,17,18)
InChIKeyASYCJFMRLDBIGG-UHFFFAOYSA-N
MW330.22 g/mol
LogP3.62
Rot. Bonds8

About 3-bromo-5-[2-(3-methylbutoxy)ethylamino]benzoic acid

3-bromo-5-[2-(3-methylbutoxy)ethylamino]benzoic acid (PubChem CID 102822610) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 3-bromo-5-[2-(3-methylbutoxy)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[2-(3-methylbutoxy)ethylamino]benzoic acid
PubChem CID102822610
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name3-bromo-5-[2-(3-methylbutoxy)ethylamino]benzoic acid
SMILESCC(C)CCOCCNc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C14H20BrNO3/c1-10(2)3-5-19-6-4-16-13-8-11(14(17)18)7-12(15)9-13/h7-10,16H,3-6H2,1-2H3,(H,17,18)
InChIKeyASYCJFMRLDBIGG-UHFFFAOYSA-N
XLogP3.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 65490632
3-bromo-5-(3,3-dimethylbutylamino)benzoic acid
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3-bromo-5-(2-cyclohexyloxyethylamino)benzoic acid
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CID 102822403
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3-bromo-5-(2-sulfamoylethylamino)benzoic acid
CID 102822453
5-methyl-3-N-[2-(3-methylbutoxy)ethyl]benzene-1,3-diamine
CID 112647608
3-bromo-5-(1-methylsulfanylpropan-2-ylamino)benzoic acid
CID 102823351
3-bromo-5-[3-(methanesulfonamido)propylamino]benzoic acid
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3-bromo-5-[2-(ethylsulfamoyl)ethylamino]benzoic acid
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3-butoxy-5-[2-[2-(methylamino)ethoxy]ethylamino]benzoic acid;ethane
CID 166167809

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[2-(3-methylbutoxy)ethylamino]benzoic acid?
The IUPAC name of 3-bromo-5-[2-(3-methylbutoxy)ethylamino]benzoic acid (CID 102822610) is 3-bromo-5-[2-(3-methylbutoxy)ethylamino]benzoic acid.
What is the SMILES notation for 3-bromo-5-[2-(3-methylbutoxy)ethylamino]benzoic acid?
The canonical SMILES for 3-bromo-5-[2-(3-methylbutoxy)ethylamino]benzoic acid is CC(C)CCOCCNc1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-[2-(3-methylbutoxy)ethylamino]benzoic acid?
The InChIKey is ASYCJFMRLDBIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-10(2)3-5-19-6-4-16-13-8-11(14(17)18)7-12(15)9-13/h7-10,16H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 3-bromo-5-[2-(3-methylbutoxy)ethylamino]benzoic acid?
3-bromo-5-[2-(3-methylbutoxy)ethylamino]benzoic acid has a molecular weight of 330.22 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[2-(3-methylbutoxy)ethylamino]benzoic acid is sourced from PubChem (CID 102822610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).