3-bromo-2-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid

C15H20BrNO4 — CID 61391816

IUPAC3-bromo-2-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid
SMILESCC(C)CCNC(=O)C(C)Oc1c(Br)cccc1C(=O)O
InChIInChI=1S/C15H20BrNO4/c1-9(2)7-8-17-14(18)10(3)21-13-11(15(19)20)5-4-6-12(13)16/h4-6,9-10H,7-8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyZOGCVKFNODZXLL-UHFFFAOYSA-N
MW358.23 g/mol
LogP3.08
Rot. Bonds7

About 3-bromo-2-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid

3-bromo-2-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid (PubChem CID 61391816) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is 3-bromo-2-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-bromo-2-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid
PubChem CID61391816
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name3-bromo-2-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid
SMILESCC(C)CCNC(=O)C(C)Oc1c(Br)cccc1C(=O)O
InChIInChI=1S/C15H20BrNO4/c1-9(2)7-8-17-14(18)10(3)21-13-11(15(19)20)5-4-6-12(13)16/h4-6,9-10H,7-8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyZOGCVKFNODZXLL-UHFFFAOYSA-N
XLogP3.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 107671321
2-[2-fluoro-6-(hydroxymethyl)phenoxy]-N-(3-methylbutyl)propanamide
CID 115956348
2-fluoro-4-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 107675560
3-fluoro-2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 115956076
2-[2-(2-aminoethyl)-6-bromophenoxy]-N-propylpropanamide
CID 61391964
2-(3-hydroxy-2-methylphenoxy)-N-(3-methylbutyl)propanamide
CID 43326211
2-(2-bromo-6-formylphenoxy)-N-(2-methoxyethyl)propanamide
CID 61390814
2-[2-bromo-6-(ethylaminomethyl)phenoxy]-N-butylpropanamide
CID 61390210
2-(4-methoxyphenoxy)-N-(3-methylbutyl)propanamide
CID 21173373
8-(3-methylbutylcarbamoyl)naphthalene-1-carboxylic acid
CID 43396392
2-[(6-bromo-3-pyridinyl)oxy]-N-(3-methylbutyl)propanamide
CID 107396677
3,5-dibromo-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid
CID 107738460

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The IUPAC name of 3-bromo-2-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid (CID 61391816) is 3-bromo-2-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid.
What is the SMILES notation for 3-bromo-2-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The canonical SMILES for 3-bromo-2-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid is CC(C)CCNC(=O)C(C)Oc1c(Br)cccc1C(=O)O.
What is the InChIKey of 3-bromo-2-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The InChIKey is ZOGCVKFNODZXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-9(2)7-8-17-14(18)10(3)21-13-11(15(19)20)5-4-6-12(13)16/h4-6,9-10H,7-8H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3-bromo-2-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid?
3-bromo-2-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid has a molecular weight of 358.23 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid is sourced from PubChem (CID 61391816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).