2-bromo-6-[2,2-dimethylpropyl(methyl)amino]benzoic acid

C13H18BrNO2 — CID 114888148

IUPAC2-bromo-6-[2,2-dimethylpropyl(methyl)amino]benzoic acid
SMILESCN(CC(C)(C)C)c1cccc(Br)c1C(=O)O
InChIInChI=1S/C13H18BrNO2/c1-13(2,3)8-15(4)10-7-5-6-9(14)11(10)12(16)17/h5-7H,8H2,1-4H3,(H,16,17)
InChIKeyOYZNHGLKXOWVNI-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.63
Rot. Bonds3

About 2-bromo-6-[2,2-dimethylpropyl(methyl)amino]benzoic acid

2-bromo-6-[2,2-dimethylpropyl(methyl)amino]benzoic acid (PubChem CID 114888148) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-bromo-6-[2,2-dimethylpropyl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-6-[2,2-dimethylpropyl(methyl)amino]benzoic acid
PubChem CID114888148
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name2-bromo-6-[2,2-dimethylpropyl(methyl)amino]benzoic acid
SMILESCN(CC(C)(C)C)c1cccc(Br)c1C(=O)O
InChIInChI=1S/C13H18BrNO2/c1-13(2,3)8-15(4)10-7-5-6-9(14)11(10)12(16)17/h5-7H,8H2,1-4H3,(H,16,17)
InChIKeyOYZNHGLKXOWVNI-UHFFFAOYSA-N
XLogP3.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-6-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid
CID 114888085
2-bromo-6-[methyl(prop-2-ynyl)amino]benzoic acid
CID 114888381
2-bromo-6-(dipropylamino)benzoic acid
CID 114888032
2-bromo-4-[2,2-dimethylpropyl(methyl)amino]-3-fluorobenzoic acid
CID 107540222
2-bromo-6-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid
CID 114888004
2-chloro-6-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide
CID 55079559
4-[2,2-dimethylpropyl(methyl)amino]-3-methylbenzoic acid
CID 62122006
2-bromo-6-(N-ethyl-4-fluoroanilino)benzoic acid
CID 114888107
3-[ethyl(methyl)amino]phthalic acid
CID 152622014
2-[2,2-dimethylpropyl(methyl)amino]-5-methylbenzoic acid
CID 62516741
3-bromo-4-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide
CID 82800268
2-(3-bromo-2-carbamoyl-N-ethylanilino)-2-methylpropanoic acid
CID 114880146

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[2,2-dimethylpropyl(methyl)amino]benzoic acid?
The IUPAC name of 2-bromo-6-[2,2-dimethylpropyl(methyl)amino]benzoic acid (CID 114888148) is 2-bromo-6-[2,2-dimethylpropyl(methyl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-6-[2,2-dimethylpropyl(methyl)amino]benzoic acid?
The canonical SMILES for 2-bromo-6-[2,2-dimethylpropyl(methyl)amino]benzoic acid is CN(CC(C)(C)C)c1cccc(Br)c1C(=O)O.
What is the InChIKey of 2-bromo-6-[2,2-dimethylpropyl(methyl)amino]benzoic acid?
The InChIKey is OYZNHGLKXOWVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-13(2,3)8-15(4)10-7-5-6-9(14)11(10)12(16)17/h5-7H,8H2,1-4H3,(H,16,17).
What are the key properties of 2-bromo-6-[2,2-dimethylpropyl(methyl)amino]benzoic acid?
2-bromo-6-[2,2-dimethylpropyl(methyl)amino]benzoic acid has a molecular weight of 300.20 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[2,2-dimethylpropyl(methyl)amino]benzoic acid is sourced from PubChem (CID 114888148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).