3-bromo-5-(3,3-dimethylbutylamino)benzoic acid

C13H18BrNO2 — CID 102823430

IUPAC3-bromo-5-(3,3-dimethylbutylamino)benzoic acid
SMILESCC(C)(C)CCNc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C13H18BrNO2/c1-13(2,3)4-5-15-11-7-9(12(16)17)6-10(14)8-11/h6-8,15H,4-5H2,1-3H3,(H,16,17)
InChIKeyDGUUXAWJZUFFIT-UHFFFAOYSA-N
MW300.20 g/mol
LogP4.00
Rot. Bonds4

About 3-bromo-5-(3,3-dimethylbutylamino)benzoic acid

3-bromo-5-(3,3-dimethylbutylamino)benzoic acid (PubChem CID 102823430) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-bromo-5-(3,3-dimethylbutylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(3,3-dimethylbutylamino)benzoic acid
PubChem CID102823430
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name3-bromo-5-(3,3-dimethylbutylamino)benzoic acid
SMILESCC(C)(C)CCNc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C13H18BrNO2/c1-13(2,3)4-5-15-11-7-9(12(16)17)6-10(14)8-11/h6-8,15H,4-5H2,1-3H3,(H,16,17)
InChIKeyDGUUXAWJZUFFIT-UHFFFAOYSA-N
XLogP4.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-5-(pentylamino)benzoic acid
CID 102822403
3-bromo-5-(2-sulfamoylethylamino)benzoic acid
CID 102822453
3-bromo-5-[3-(methanesulfonamido)propylamino]benzoic acid
CID 106342763
3-bromo-5-[2-(ethylsulfamoyl)ethylamino]benzoic acid
CID 106342816
3-bromo-5-[2-[butan-2-yl(methyl)amino]ethylamino]benzoic acid
CID 114134304
3-bromo-5-(2,2-dimethylheptylamino)benzoic acid
CID 102823205
3-bromo-5-[2-(3-methylbutoxy)ethylamino]benzoic acid
CID 102822610
3-bromo-5-(2-thiomorpholin-4-ylethylamino)benzoic acid
CID 106327268
3-bromo-5-[2-(1-methylimidazol-2-yl)ethylamino]benzoic acid
CID 102822523
3-bromo-5-(ethylsulfamoylamino)benzoic acid
CID 114806789
3-bromo-5-(2-cyclohexyloxyethylamino)benzoic acid
CID 102823009
3-bromo-5-hydrazinylbenzoic acid;hydrochloride
CID 90375905

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3,3-dimethylbutylamino)benzoic acid?
The IUPAC name of 3-bromo-5-(3,3-dimethylbutylamino)benzoic acid (CID 102823430) is 3-bromo-5-(3,3-dimethylbutylamino)benzoic acid.
What is the SMILES notation for 3-bromo-5-(3,3-dimethylbutylamino)benzoic acid?
The canonical SMILES for 3-bromo-5-(3,3-dimethylbutylamino)benzoic acid is CC(C)(C)CCNc1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-(3,3-dimethylbutylamino)benzoic acid?
The InChIKey is DGUUXAWJZUFFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-13(2,3)4-5-15-11-7-9(12(16)17)6-10(14)8-11/h6-8,15H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 3-bromo-5-(3,3-dimethylbutylamino)benzoic acid?
3-bromo-5-(3,3-dimethylbutylamino)benzoic acid has a molecular weight of 300.20 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3,3-dimethylbutylamino)benzoic acid is sourced from PubChem (CID 102823430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).