5-bromo-2-methyl-3-[methyl(oxan-4-yl)amino]benzoic acid

C14H18BrNO3 — CID 70873900

IUPAC5-bromo-2-methyl-3-[methyl(oxan-4-yl)amino]benzoic acid
SMILESCc1c(C(=O)O)cc(Br)cc1N(C)C1CCOCC1
InChIInChI=1S/C14H18BrNO3/c1-9-12(14(17)18)7-10(15)8-13(9)16(2)11-3-5-19-6-4-11/h7-8,11H,3-6H2,1-2H3,(H,17,18)
InChIKeyGZUQUDIUPVDMAQ-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.07
Rot. Bonds3

About 5-bromo-2-methyl-3-[methyl(oxan-4-yl)amino]benzoic acid

5-bromo-2-methyl-3-[methyl(oxan-4-yl)amino]benzoic acid (PubChem CID 70873900) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-[methyl(oxan-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-methyl-3-[methyl(oxan-4-yl)amino]benzoic acid
PubChem CID70873900
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name5-bromo-2-methyl-3-[methyl(oxan-4-yl)amino]benzoic acid
SMILESCc1c(C(=O)O)cc(Br)cc1N(C)C1CCOCC1
InChIInChI=1S/C14H18BrNO3/c1-9-12(14(17)18)7-10(15)8-13(9)16(2)11-3-5-19-6-4-11/h7-8,11H,3-6H2,1-2H3,(H,17,18)
InChIKeyGZUQUDIUPVDMAQ-UHFFFAOYSA-N
XLogP3.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Bromo-5-(dimethylamino)benzoic acid
CID 68432786
3-Bromo-5-(pyrrolidin-1-yl)benzoic acid
CID 81557920
3-Bromo-5-(3-oxomorpholin-4-yl)benzoic acid
CID 165482524
methyl 5-bromo-3-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-2-methylbenzoate
CID 70872485
methyl 5-bromo-2-methyl-3-((tetrahydro-2H-pyran-4-yl)amino)benzoate
CID 70872676
5-Bromo-2-methyl-3-[(oxan-4-yl)(2,2,2-trifluoroethyl)amino]benzoic acid
CID 70872356
Methyl 5-bromo-2-methyl-3-[(oxan-4-yl)(2,2,2-trifluoroethyl)amino]benzoate
CID 70872517
Methyl 3-bromo-2-fluoro-6-methyl-5-[(oxan-4-yl)amino]benzoate
CID 86672662
Methyl 3-bromo-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzoate
CID 86672663
3-Bromo-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzoic acid
CID 86672664
5-Bromo-3-[(2,2-difluoroethyl)(oxan-4-yl)amino]-2-methylbenzoic acid
CID 86672669
Methyl 5-bromo-3-[(2,2-difluoroethyl)(oxan-4-yl)amino]-2-methylbenzoate
CID 86684895

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-[methyl(oxan-4-yl)amino]benzoic acid?
The IUPAC name of 5-bromo-2-methyl-3-[methyl(oxan-4-yl)amino]benzoic acid (CID 70873900) is 5-bromo-2-methyl-3-[methyl(oxan-4-yl)amino]benzoic acid.
What is the SMILES notation for 5-bromo-2-methyl-3-[methyl(oxan-4-yl)amino]benzoic acid?
The canonical SMILES for 5-bromo-2-methyl-3-[methyl(oxan-4-yl)amino]benzoic acid is Cc1c(C(=O)O)cc(Br)cc1N(C)C1CCOCC1.
What is the InChIKey of 5-bromo-2-methyl-3-[methyl(oxan-4-yl)amino]benzoic acid?
The InChIKey is GZUQUDIUPVDMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-9-12(14(17)18)7-10(15)8-13(9)16(2)11-3-5-19-6-4-11/h7-8,11H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 5-bromo-2-methyl-3-[methyl(oxan-4-yl)amino]benzoic acid?
5-bromo-2-methyl-3-[methyl(oxan-4-yl)amino]benzoic acid has a molecular weight of 328.21 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-[methyl(oxan-4-yl)amino]benzoic acid is sourced from PubChem (CID 70873900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).