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

C13H18BrNO2 — CID 107282368

IUPAC2-bromo-4-(2,2-dimethylbutylamino)benzoic acid
SMILESCCC(C)(C)CNc1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-4-13(2,3)8-15-9-5-6-10(12(16)17)11(14)7-9/h5-7,15H,4,8H2,1-3H3,(H,16,17)
InChIKeyPWPVHAVARZRSMI-UHFFFAOYSA-N
MW300.20 g/mol
LogP4.00
Rot. Bonds5

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

2-bromo-4-(2,2-dimethylbutylamino)benzoic acid (PubChem CID 107282368) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-bromo-4-(2,2-dimethylbutylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-4-(2,2-dimethylbutylamino)benzoic acid
PubChem CID107282368
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name2-bromo-4-(2,2-dimethylbutylamino)benzoic acid
SMILESCCC(C)(C)CNc1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-4-13(2,3)8-15-9-5-6-10(12(16)17)11(14)7-9/h5-7,15H,4,8H2,1-3H3,(H,16,17)
InChIKeyPWPVHAVARZRSMI-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

2-bromo-4-(2,2-dimethylheptylamino)benzoic acid
CID 107282204
2-bromo-4-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid
CID 106149542
2-bromo-4-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid
CID 107281842
2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid
CID 106178629
4-(benzylamino)-2-bromobenzoic acid
CID 107281682
2-bromo-4-(2-cyclohexylethylamino)benzoic acid
CID 107281741
4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylbenzoic acid
CID 115363246
2-bromo-4-[2-(ethylsulfamoyl)ethylamino]benzoic acid
CID 114176009
2-bromo-4-hydrazinylbenzoic acid
CID 119017518
2-bromo-4-(2-cyclopropylpropylamino)benzoic acid
CID 107282287
3-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 103464837
2-fluoro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]benzoic acid
CID 114150322

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,2-dimethylbutylamino)benzoic acid?
The IUPAC name of 2-bromo-4-(2,2-dimethylbutylamino)benzoic acid (CID 107282368) is 2-bromo-4-(2,2-dimethylbutylamino)benzoic acid.
What is the SMILES notation for 2-bromo-4-(2,2-dimethylbutylamino)benzoic acid?
The canonical SMILES for 2-bromo-4-(2,2-dimethylbutylamino)benzoic acid is CCC(C)(C)CNc1ccc(C(=O)O)c(Br)c1.
What is the InChIKey of 2-bromo-4-(2,2-dimethylbutylamino)benzoic acid?
The InChIKey is PWPVHAVARZRSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-4-13(2,3)8-15-9-5-6-10(12(16)17)11(14)7-9/h5-7,15H,4,8H2,1-3H3,(H,16,17).
What are the key properties of 2-bromo-4-(2,2-dimethylbutylamino)benzoic acid?
2-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 2-bromo-4-(2,2-dimethylbutylamino)benzoic acid is sourced from PubChem (CID 107282368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).