3-[2-(5-bromo-2-methylanilino)ethoxy]benzoic acid

C16H16BrNO3 — CID 103239501

IUPAC3-[2-(5-bromo-2-methylanilino)ethoxy]benzoic acid
SMILESCc1ccc(Br)cc1NCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C16H16BrNO3/c1-11-5-6-13(17)10-15(11)18-7-8-21-14-4-2-3-12(9-14)16(19)20/h2-6,9-10,18H,7-8H2,1H3,(H,19,20)
InChIKeyKAZHWBIVAKRFHN-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.95
Rot. Bonds6

About 3-[2-(5-bromo-2-methylanilino)ethoxy]benzoic acid

3-[2-(5-bromo-2-methylanilino)ethoxy]benzoic acid (PubChem CID 103239501) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 3-[2-(5-bromo-2-methylanilino)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(5-bromo-2-methylanilino)ethoxy]benzoic acid
PubChem CID103239501
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name3-[2-(5-bromo-2-methylanilino)ethoxy]benzoic acid
SMILESCc1ccc(Br)cc1NCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C16H16BrNO3/c1-11-5-6-13(17)10-15(11)18-7-8-21-14-4-2-3-12(9-14)16(19)20/h2-6,9-10,18H,7-8H2,1H3,(H,19,20)
InChIKeyKAZHWBIVAKRFHN-UHFFFAOYSA-N
XLogP3.95
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-bromoanilino)ethoxy]benzoic acid
CID 103234418
3-[2-(2-bromo-3-chloroanilino)ethoxy]benzoic acid
CID 103480477
3-[2-(2-fluoro-4-methylanilino)ethoxy]benzoic acid
CID 103236314
3-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid
CID 98039259
3-[2-(3-methylphenoxy)ethylamino]benzoic acid
CID 82096040
3-[2-(4-methoxyanilino)ethoxy]benzoic acid
CID 103234904
4-bromo-2-[2-(3-methylphenoxy)ethylamino]benzonitrile
CID 114901682
3-[2-(3,5-difluoroanilino)ethoxy]benzoic acid
CID 103236084
3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092
3-chloro-4-[2-(3-methylphenoxy)ethylamino]benzoic acid
CID 63086974
3-[2-(4-iodoanilino)ethoxy]benzoic acid
CID 103236759
4-bromo-2-[2-(3-bromophenoxy)ethylamino]benzonitrile
CID 107798049

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromo-2-methylanilino)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(5-bromo-2-methylanilino)ethoxy]benzoic acid (CID 103239501) is 3-[2-(5-bromo-2-methylanilino)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(5-bromo-2-methylanilino)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(5-bromo-2-methylanilino)ethoxy]benzoic acid is Cc1ccc(Br)cc1NCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(5-bromo-2-methylanilino)ethoxy]benzoic acid?
The InChIKey is KAZHWBIVAKRFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-11-5-6-13(17)10-15(11)18-7-8-21-14-4-2-3-12(9-14)16(19)20/h2-6,9-10,18H,7-8H2,1H3,(H,19,20).
What are the key properties of 3-[2-(5-bromo-2-methylanilino)ethoxy]benzoic acid?
3-[2-(5-bromo-2-methylanilino)ethoxy]benzoic acid has a molecular weight of 350.21 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromo-2-methylanilino)ethoxy]benzoic acid is sourced from PubChem (CID 103239501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).