2-bromo-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid

C12H16BrNO4 — CID 106162709

IUPAC2-bromo-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
SMILESCOCC(CCO)Nc1cccc(Br)c1C(=O)O
InChIInChI=1S/C12H16BrNO4/c1-18-7-8(5-6-15)14-10-4-2-3-9(13)11(10)12(16)17/h2-4,8,14-15H,5-7H2,1H3,(H,16,17)
InChIKeySDPXULACHMXOLG-UHFFFAOYSA-N
MW318.17 g/mol
LogP1.96
Rot. Bonds7

About 2-bromo-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid

2-bromo-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid (PubChem CID 106162709) has the molecular formula C12H16BrNO4 and a molecular weight of 318.17 g/mol. Its IUPAC name is 2-bromo-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
PubChem CID106162709
Molecular FormulaC12H16BrNO4
Molecular Weight318.17 g/mol
Exact Mass317.03
IUPAC Name2-bromo-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
SMILESCOCC(CCO)Nc1cccc(Br)c1C(=O)O
InChIInChI=1S/C12H16BrNO4/c1-18-7-8(5-6-15)14-10-4-2-3-9(13)11(10)12(16)17/h2-4,8,14-15H,5-7H2,1H3,(H,16,17)
InChIKeySDPXULACHMXOLG-UHFFFAOYSA-N
XLogP1.96
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-bromo-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid with MolForge

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Related Compounds

2-fluoro-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
CID 114152202
2-bromo-3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
CID 106162699
2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
CID 114888447
3-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
CID 106162697
2-bromo-6-(4,4,4-trifluorobutan-2-ylamino)benzoic acid
CID 114131875
2-bromo-6-[3-(2-methoxyethoxy)propylamino]benzoic acid
CID 114098773
2-bromo-6-(methylamino)benzoic acid
CID 114887837
2-bromo-6-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 114887955
2-bromo-6-(3-hydroxypentylamino)benzoic acid
CID 114888461
3-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-4-methoxybutan-1-ol
CID 114152099
2-amino-3-(1-methoxypentan-2-ylamino)benzoic acid
CID 113333048
2-bromo-6-[(2-methoxy-2-methylpropyl)amino]benzoic acid
CID 114888421

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid?
The IUPAC name of 2-bromo-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid (CID 106162709) is 2-bromo-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid?
The canonical SMILES for 2-bromo-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid is COCC(CCO)Nc1cccc(Br)c1C(=O)O.
What is the InChIKey of 2-bromo-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid?
The InChIKey is SDPXULACHMXOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4/c1-18-7-8(5-6-15)14-10-4-2-3-9(13)11(10)12(16)17/h2-4,8,14-15H,5-7H2,1H3,(H,16,17).
What are the key properties of 2-bromo-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid?
2-bromo-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid has a molecular weight of 318.17 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid is sourced from PubChem (CID 106162709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).