3-bromo-4-(2,2-dimethylbutylamino)benzoic acid

C13H18BrNO2 — CID 103464837

IUPAC3-bromo-4-(2,2-dimethylbutylamino)benzoic acid
SMILESCCC(C)(C)CNc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C13H18BrNO2/c1-4-13(2,3)8-15-11-6-5-9(12(16)17)7-10(11)14/h5-7,15H,4,8H2,1-3H3,(H,16,17)
InChIKeyIOFBHIXPASTEIU-UHFFFAOYSA-N
MW300.20 g/mol
LogP4.00
Rot. Bonds5

About 3-bromo-4-(2,2-dimethylbutylamino)benzoic acid

3-bromo-4-(2,2-dimethylbutylamino)benzoic acid (PubChem CID 103464837) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-bromo-4-(2,2-dimethylbutylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(2,2-dimethylbutylamino)benzoic acid
PubChem CID103464837
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name3-bromo-4-(2,2-dimethylbutylamino)benzoic acid
SMILESCCC(C)(C)CNc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C13H18BrNO2/c1-4-13(2,3)8-15-11-6-5-9(12(16)17)7-10(11)14/h5-7,15H,4,8H2,1-3H3,(H,16,17)
InChIKeyIOFBHIXPASTEIU-UHFFFAOYSA-N
XLogP4.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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

4-(2,2-dimethylbutylamino)-3-methylbenzoic acid
CID 103462028
3-bromo-4-[(4-ethylphenyl)methylamino]benzoic acid
CID 106900797
3-bromo-4-(3-methylbut-2-enylamino)benzoic acid
CID 106197899
3-bromo-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid
CID 82801431
3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
CID 168636294
3-bromo-4-[2-(methanesulfonamido)ethylamino]benzoic acid
CID 82801190
3-bromo-4-[(1-methylpiperidin-3-yl)methylamino]benzoic acid
CID 82801301
3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 106304223
3-bromo-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzoic acid
CID 82800665
3-bromo-4-[(2-methylphenyl)methylamino]benzoic acid
CID 82801807
3-bromo-4-(3-methylsulfonylpropylamino)benzoic acid
CID 82800889
3-bromo-4-[4-(dimethylamino)butylamino]benzoic acid
CID 82800454

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2,2-dimethylbutylamino)benzoic acid?
The IUPAC name of 3-bromo-4-(2,2-dimethylbutylamino)benzoic acid (CID 103464837) is 3-bromo-4-(2,2-dimethylbutylamino)benzoic acid.
What is the SMILES notation for 3-bromo-4-(2,2-dimethylbutylamino)benzoic acid?
The canonical SMILES for 3-bromo-4-(2,2-dimethylbutylamino)benzoic acid is CCC(C)(C)CNc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-(2,2-dimethylbutylamino)benzoic acid?
The InChIKey is IOFBHIXPASTEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-4-13(2,3)8-15-11-6-5-9(12(16)17)7-10(11)14/h5-7,15H,4,8H2,1-3H3,(H,16,17).
What are the key properties of 3-bromo-4-(2,2-dimethylbutylamino)benzoic acid?
3-bromo-4-(2,2-dimethylbutylamino)benzoic acid has a molecular weight of 300.20 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2,2-dimethylbutylamino)benzoic acid is sourced from PubChem (CID 103464837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).