2-bromo-6-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid

C12H16BrNO3 — CID 114888374

IUPAC2-bromo-6-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid
SMILESCC(C)(CO)CNc1cccc(Br)c1C(=O)O
InChIInChI=1S/C12H16BrNO3/c1-12(2,7-15)6-14-9-5-3-4-8(13)10(9)11(16)17/h3-5,14-15H,6-7H2,1-2H3,(H,16,17)
InChIKeyAEEWRGFSLKEJKW-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.58
Rot. Bonds5

About 2-bromo-6-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid

2-bromo-6-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid (PubChem CID 114888374) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-bromo-6-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-6-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid
PubChem CID114888374
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name2-bromo-6-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid
SMILESCC(C)(CO)CNc1cccc(Br)c1C(=O)O
InChIInChI=1S/C12H16BrNO3/c1-12(2,7-15)6-14-9-5-3-4-8(13)10(9)11(16)17/h3-5,14-15H,6-7H2,1-2H3,(H,16,17)
InChIKeyAEEWRGFSLKEJKW-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-[(2-methoxy-2-methylpropyl)amino]benzoic acid
CID 114888421
2-bromo-6-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid
CID 114888004
3-(2-bromoanilino)-2,2-dimethylpropan-1-ol
CID 81414093
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-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid
CID 102915374
2-bromo-6-(pentylamino)benzoic acid
CID 114887851
2-bromo-6-(2-ethylsulfonylethylamino)benzoic acid
CID 114112444
2-bromo-6-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114888492
2-bromo-6-(4,4,4-trifluorobutan-2-ylamino)benzoic acid
CID 114131875
2-bromo-6-(3-hydroxypentylamino)benzoic acid
CID 114888461

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid?
The IUPAC name of 2-bromo-6-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid (CID 114888374) is 2-bromo-6-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-6-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid?
The canonical SMILES for 2-bromo-6-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid is CC(C)(CO)CNc1cccc(Br)c1C(=O)O.
What is the InChIKey of 2-bromo-6-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid?
The InChIKey is AEEWRGFSLKEJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-12(2,7-15)6-14-9-5-3-4-8(13)10(9)11(16)17/h3-5,14-15H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 2-bromo-6-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid?
2-bromo-6-[(3-hydroxy-2,2-dimethylpropyl)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-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid is sourced from PubChem (CID 114888374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).