4-[3-(4-bromoanilino)-2-methylpropoxy]benzoic acid

C17H18BrNO3 — CID 14882907

IUPAC4-[3-(4-bromoanilino)-2-methylpropoxy]benzoic acid
SMILESCC(CNc1ccc(Br)cc1)COc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H18BrNO3/c1-12(10-19-15-6-4-14(18)5-7-15)11-22-16-8-2-13(3-9-16)17(20)21/h2-9,12,19H,10-11H2,1H3,(H,20,21)
InChIKeyFGDBMMSUEGBKGD-UHFFFAOYSA-N
MW364.24 g/mol
LogP4.27
Rot. Bonds7

About 4-[3-(4-bromoanilino)-2-methylpropoxy]benzoic acid

4-[3-(4-bromoanilino)-2-methylpropoxy]benzoic acid (PubChem CID 14882907) has the molecular formula C17H18BrNO3 and a molecular weight of 364.24 g/mol. Its IUPAC name is 4-[3-(4-bromoanilino)-2-methylpropoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-bromoanilino)-2-methylpropoxy]benzoic acid
PubChem CID14882907
Molecular FormulaC17H18BrNO3
Molecular Weight364.24 g/mol
Exact Mass363.05
IUPAC Name4-[3-(4-bromoanilino)-2-methylpropoxy]benzoic acid
SMILESCC(CNc1ccc(Br)cc1)COc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H18BrNO3/c1-12(10-19-15-6-4-14(18)5-7-15)11-22-16-8-2-13(3-9-16)17(20)21/h2-9,12,19H,10-11H2,1H3,(H,20,21)
InChIKeyFGDBMMSUEGBKGD-UHFFFAOYSA-N
XLogP4.27
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
4-(2,3-dimethylbutylamino)benzoic acid
CID 64599150
4-[2-(4-bromophenoxy)propanoylamino]benzoic acid
CID 18837971
4-[(4-bromophenyl)methoxy]benzoic acid
CID 8706939
(4S)-5-(4-bromophenoxy)-4-methylpentanamide
CID 167532767
4-bromo-N-(2-methylbutyl)aniline
CID 43201294
methyl 4-(2-methylbutoxy)benzoate
CID 18342003
4-(2-methylpropoxy)-N-(2-methylpropyl)aniline
CID 83946363
4-[1-(4-bromophenyl)propylamino]benzoic acid
CID 43321634
4-[4-(2,3-dihydroxypropylamino)phenoxy]benzoic acid
CID 168594183
(2S)-1-(4-bromoanilino)propan-2-ol
CID 39247732
4-[(2R,3R)-2,3-dimethoxybutoxy]benzoic acid
CID 54309665

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromoanilino)-2-methylpropoxy]benzoic acid?
The IUPAC name of 4-[3-(4-bromoanilino)-2-methylpropoxy]benzoic acid (CID 14882907) is 4-[3-(4-bromoanilino)-2-methylpropoxy]benzoic acid.
What is the SMILES notation for 4-[3-(4-bromoanilino)-2-methylpropoxy]benzoic acid?
The canonical SMILES for 4-[3-(4-bromoanilino)-2-methylpropoxy]benzoic acid is CC(CNc1ccc(Br)cc1)COc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-(4-bromoanilino)-2-methylpropoxy]benzoic acid?
The InChIKey is FGDBMMSUEGBKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3/c1-12(10-19-15-6-4-14(18)5-7-15)11-22-16-8-2-13(3-9-16)17(20)21/h2-9,12,19H,10-11H2,1H3,(H,20,21).
What are the key properties of 4-[3-(4-bromoanilino)-2-methylpropoxy]benzoic acid?
4-[3-(4-bromoanilino)-2-methylpropoxy]benzoic acid has a molecular weight of 364.24 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromoanilino)-2-methylpropoxy]benzoic acid is sourced from PubChem (CID 14882907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).