3-amino-4-(4-bromo-1,2-dihydroxybutyl)benzoic acid

C11H14BrNO4 — CID 171892470

IUPAC3-amino-4-(4-bromo-1,2-dihydroxybutyl)benzoic acid
SMILESNc1cc(C(=O)O)ccc1C(O)C(O)CCBr
InChIInChI=1S/C11H14BrNO4/c12-4-3-9(14)10(15)7-2-1-6(11(16)17)5-8(7)13/h1-2,5,9-10,14-15H,3-4,13H2,(H,16,17)
InChIKeyGSNATJOXKKNLAD-UHFFFAOYSA-N
MW304.14 g/mol
LogP1.15
Rot. Bonds5

About 3-amino-4-(4-bromo-1,2-dihydroxybutyl)benzoic acid

3-amino-4-(4-bromo-1,2-dihydroxybutyl)benzoic acid (PubChem CID 171892470) has the molecular formula C11H14BrNO4 and a molecular weight of 304.14 g/mol. Its IUPAC name is 3-amino-4-(4-bromo-1,2-dihydroxybutyl)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(4-bromo-1,2-dihydroxybutyl)benzoic acid
PubChem CID171892470
Molecular FormulaC11H14BrNO4
Molecular Weight304.14 g/mol
Exact Mass303.01
IUPAC Name3-amino-4-(4-bromo-1,2-dihydroxybutyl)benzoic acid
SMILESNc1cc(C(=O)O)ccc1C(O)C(O)CCBr
InChIInChI=1S/C11H14BrNO4/c12-4-3-9(14)10(15)7-2-1-6(11(16)17)5-8(7)13/h1-2,5,9-10,14-15H,3-4,13H2,(H,16,17)
InChIKeyGSNATJOXKKNLAD-UHFFFAOYSA-N
XLogP1.15
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881718
4-(4-acetamido-1,2-dihydroxybutyl)-3-aminobenzoic acid
CID 171883510
3-amino-4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171899635
3-amino-4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
CID 171856383
3-bromo-4-(1,2-dihydroxy-4-sulfanylbutyl)benzoic acid
CID 171875227
methyl 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoate
CID 171881934
4-amino-3-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820335
1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone
CID 171862521
methyl 4-(4-bromo-1,2-dihydroxybutyl)-3-hydroxybenzoate
CID 171893160
3-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoic acid
CID 171881520
4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-bromobenzoic acid
CID 171900309
4-(4-bromo-1,2-dihydroxybutyl)benzamide
CID 171892136

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-bromo-1,2-dihydroxybutyl)benzoic acid?
The IUPAC name of 3-amino-4-(4-bromo-1,2-dihydroxybutyl)benzoic acid (CID 171892470) is 3-amino-4-(4-bromo-1,2-dihydroxybutyl)benzoic acid.
What is the SMILES notation for 3-amino-4-(4-bromo-1,2-dihydroxybutyl)benzoic acid?
The canonical SMILES for 3-amino-4-(4-bromo-1,2-dihydroxybutyl)benzoic acid is Nc1cc(C(=O)O)ccc1C(O)C(O)CCBr.
What is the InChIKey of 3-amino-4-(4-bromo-1,2-dihydroxybutyl)benzoic acid?
The InChIKey is GSNATJOXKKNLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4/c12-4-3-9(14)10(15)7-2-1-6(11(16)17)5-8(7)13/h1-2,5,9-10,14-15H,3-4,13H2,(H,16,17).
What are the key properties of 3-amino-4-(4-bromo-1,2-dihydroxybutyl)benzoic acid?
3-amino-4-(4-bromo-1,2-dihydroxybutyl)benzoic acid has a molecular weight of 304.14 g/mol, XLogP of 1.15, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-bromo-1,2-dihydroxybutyl)benzoic acid is sourced from PubChem (CID 171892470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).