2-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid

C12H16BrNO4 — CID 114163848

IUPAC2-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid
SMILESCOCC(O)CCNc1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C12H16BrNO4/c1-18-7-9(15)4-5-14-8-2-3-10(12(16)17)11(13)6-8/h2-3,6,9,14-15H,4-5,7H2,1H3,(H,16,17)
InChIKeyDIXOVMQRHZGYIE-UHFFFAOYSA-N
MW318.17 g/mol
LogP1.96
Rot. Bonds7

About 2-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid

2-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid (PubChem CID 114163848) has the molecular formula C12H16BrNO4 and a molecular weight of 318.17 g/mol. Its IUPAC name is 2-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid
PubChem CID114163848
Molecular FormulaC12H16BrNO4
Molecular Weight318.17 g/mol
Exact Mass317.03
IUPAC Name2-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid
SMILESCOCC(O)CCNc1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C12H16BrNO4/c1-18-7-9(15)4-5-14-8-2-3-10(12(16)17)11(13)6-8/h2-3,6,9,14-15H,4-5,7H2,1H3,(H,16,17)
InChIKeyDIXOVMQRHZGYIE-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

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Related Compounds

2-bromo-4-(1-methoxypentan-2-ylamino)benzoic acid
CID 107282124
5-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid
CID 106248539
2-[(3-hydroxy-4-methoxybutyl)amino]-4-methoxybenzoic acid
CID 106248544
3-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid
CID 114163756
2-[(3-hydroxy-4-methoxybutyl)amino]-5-sulfamoylbenzoic acid
CID 106247934
4-amino-2-[(3-hydroxy-4-methoxybutyl)sulfamoyl]benzoic acid
CID 106242617
4-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid
CID 107275586
3-amino-4-bromo-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 114162952
2-bromo-N-(3-hydroxy-4-methoxybutyl)-5-sulfanylbenzamide
CID 114163862
2-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 107282368
1-methoxy-4-(4-nitroanilino)butan-2-ol
CID 103875762
2-bromo-4-(2-prop-2-enylsulfanylethylamino)benzoic acid
CID 106433213

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid?
The IUPAC name of 2-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid (CID 114163848) is 2-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid?
The canonical SMILES for 2-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid is COCC(O)CCNc1ccc(C(=O)O)c(Br)c1.
What is the InChIKey of 2-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid?
The InChIKey is DIXOVMQRHZGYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4/c1-18-7-9(15)4-5-14-8-2-3-10(12(16)17)11(13)6-8/h2-3,6,9,14-15H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 2-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid?
2-bromo-4-[(3-hydroxy-4-methoxybutyl)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-4-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid is sourced from PubChem (CID 114163848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).