2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzoic acid

C12H16BrNO3 — CID 114888447

IUPAC2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
SMILESCC(CO)C(C)Nc1cccc(Br)c1C(=O)O
InChIInChI=1S/C12H16BrNO3/c1-7(6-15)8(2)14-10-5-3-4-9(13)11(10)12(16)17/h3-5,7-8,14-15H,6H2,1-2H3,(H,16,17)
InChIKeyHNLRRDKUDHYKBF-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.58
Rot. Bonds5

About 2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzoic acid

2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzoic acid (PubChem CID 114888447) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
PubChem CID114888447
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
SMILESCC(CO)C(C)Nc1cccc(Br)c1C(=O)O
InChIInChI=1S/C12H16BrNO3/c1-7(6-15)8(2)14-10-5-3-4-9(13)11(10)12(16)17/h3-5,7-8,14-15H,6H2,1-2H3,(H,16,17)
InChIKeyHNLRRDKUDHYKBF-UHFFFAOYSA-N
XLogP2.58
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-6-(4,4,4-trifluorobutan-2-ylamino)benzoic acid
CID 114131875
2-bromo-6-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid
CID 102915374
2-bromo-6-(1-piperidin-1-ylpropan-2-ylamino)benzoic acid
CID 114888005
2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile
CID 114881397
2-bromo-6-(methylamino)benzoic acid
CID 114887837
2-bromo-6-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 114887955
2-bromo-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
CID 106162709
2-bromo-6-[1-(3-fluorophenyl)ethylamino]benzoic acid
CID 114887985
2-bromo-6-(1-thiophen-2-ylpropan-2-ylamino)benzoic acid
CID 114888224
2-bromo-6-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid
CID 114888374
2-bromo-6-(3-hydroxypentylamino)benzoic acid
CID 114888461
2-bromo-6-(7-methyloctylamino)benzoic acid
CID 107818190

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzoic acid?
The IUPAC name of 2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzoic acid (CID 114888447) is 2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzoic acid?
The canonical SMILES for 2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzoic acid is CC(CO)C(C)Nc1cccc(Br)c1C(=O)O.
What is the InChIKey of 2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzoic acid?
The InChIKey is HNLRRDKUDHYKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-7(6-15)8(2)14-10-5-3-4-9(13)11(10)12(16)17/h3-5,7-8,14-15H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzoic acid?
2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzoic acid has a molecular weight of 302.17 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzoic acid is sourced from PubChem (CID 114888447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).