2-bromo-6-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid

C13H19BrN2O2 — CID 114888004

IUPAC2-bromo-6-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid
SMILESCN(C)C(C)(C)CNc1cccc(Br)c1C(=O)O
InChIInChI=1S/C13H19BrN2O2/c1-13(2,16(3)4)8-15-10-7-5-6-9(14)11(10)12(17)18/h5-7,15H,8H2,1-4H3,(H,17,18)
InChIKeyJMXXWOLHUCXMBJ-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.90
Rot. Bonds5

About 2-bromo-6-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid

2-bromo-6-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid (PubChem CID 114888004) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-bromo-6-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-6-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid
PubChem CID114888004
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name2-bromo-6-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid
SMILESCN(C)C(C)(C)CNc1cccc(Br)c1C(=O)O
InChIInChI=1S/C13H19BrN2O2/c1-13(2,16(3)4)8-15-10-7-5-6-9(14)11(10)12(17)18/h5-7,15H,8H2,1-4H3,(H,17,18)
InChIKeyJMXXWOLHUCXMBJ-UHFFFAOYSA-N
XLogP2.90
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-6-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid
CID 114888374
2-bromo-6-[(2-methoxy-2-methylpropyl)amino]benzoic acid
CID 114888421
2-bromo-6-(2-methylprop-2-enylamino)benzoic acid
CID 114888497
2-bromo-6-(methylamino)benzoic acid
CID 114887837
2-bromo-6-(2-methylsulfanylethylamino)benzoic acid
CID 114888252
2-bromo-6-(pentylamino)benzoic acid
CID 114887851
2-bromo-6-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid
CID 102915374
2-bromo-6-(2-ethylsulfonylethylamino)benzoic acid
CID 114112444
2-bromo-6-(7-methyloctylamino)benzoic acid
CID 107818190
2-bromo-6-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114888492
2-bromo-6-(3-hydroxypentylamino)benzoic acid
CID 114888461
2-bromo-6-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 106342787

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid?
The IUPAC name of 2-bromo-6-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid (CID 114888004) is 2-bromo-6-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid.
What is the SMILES notation for 2-bromo-6-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid?
The canonical SMILES for 2-bromo-6-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid is CN(C)C(C)(C)CNc1cccc(Br)c1C(=O)O.
What is the InChIKey of 2-bromo-6-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid?
The InChIKey is JMXXWOLHUCXMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-13(2,16(3)4)8-15-10-7-5-6-9(14)11(10)12(17)18/h5-7,15H,8H2,1-4H3,(H,17,18).
What are the key properties of 2-bromo-6-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid?
2-bromo-6-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid has a molecular weight of 315.21 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid is sourced from PubChem (CID 114888004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).