2-bromo-6-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid

C15H22BrNO2 — CID 102915374

IUPAC2-bromo-6-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid
SMILESCC(C)C(CNc1cccc(Br)c1C(=O)O)C(C)C
InChIInChI=1S/C15H22BrNO2/c1-9(2)11(10(3)4)8-17-13-7-5-6-12(16)14(13)15(18)19/h5-7,9-11,17H,8H2,1-4H3,(H,18,19)
InChIKeyGGFPWVMULOINSX-UHFFFAOYSA-N
MW328.25 g/mol
LogP4.49
Rot. Bonds6

About 2-bromo-6-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid

2-bromo-6-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid (PubChem CID 102915374) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is 2-bromo-6-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-6-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid
PubChem CID102915374
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name2-bromo-6-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid
SMILESCC(C)C(CNc1cccc(Br)c1C(=O)O)C(C)C
InChIInChI=1S/C15H22BrNO2/c1-9(2)11(10(3)4)8-17-13-7-5-6-12(16)14(13)15(18)19/h5-7,9-11,17H,8H2,1-4H3,(H,18,19)
InChIKeyGGFPWVMULOINSX-UHFFFAOYSA-N
XLogP4.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-6-(2-ethylhexylamino)benzoic acid
CID 107818214
2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
CID 114888447
2-bromo-6-(7-methyloctylamino)benzoic acid
CID 107818190
2-bromo-6-(2-methylprop-2-enylamino)benzoic acid
CID 114888497
2-bromo-6-(methylamino)benzoic acid
CID 114887837
2-bromo-6-(pentylamino)benzoic acid
CID 114887851
2-bromo-6-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid
CID 114888374
2-bromo-6-(2-methylsulfanylethylamino)benzoic acid
CID 114888252
2-bromo-6-(3-hydroxypentylamino)benzoic acid
CID 114888461
2-bromo-6-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid
CID 114888004
2-bromo-6-[(2-methoxy-2-methylpropyl)amino]benzoic acid
CID 114888421
2-bromo-6-(2-ethylsulfonylethylamino)benzoic acid
CID 114112444

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid?
The IUPAC name of 2-bromo-6-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid (CID 102915374) is 2-bromo-6-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-6-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid?
The canonical SMILES for 2-bromo-6-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid is CC(C)C(CNc1cccc(Br)c1C(=O)O)C(C)C.
What is the InChIKey of 2-bromo-6-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid?
The InChIKey is GGFPWVMULOINSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-9(2)11(10(3)4)8-17-13-7-5-6-12(16)14(13)15(18)19/h5-7,9-11,17H,8H2,1-4H3,(H,18,19).
What are the key properties of 2-bromo-6-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid?
2-bromo-6-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid has a molecular weight of 328.25 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid is sourced from PubChem (CID 102915374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).