4-bromo-2-[3-(dimethylamino)phenoxy]benzoic acid

C15H14BrNO3 — CID 61229870

IUPAC4-bromo-2-[3-(dimethylamino)phenoxy]benzoic acid
SMILESCN(C)c1cccc(Oc2cc(Br)ccc2C(=O)O)c1
InChIInChI=1S/C15H14BrNO3/c1-17(2)11-4-3-5-12(9-11)20-14-8-10(16)6-7-13(14)15(18)19/h3-9H,1-2H3,(H,18,19)
InChIKeyCGXZDRYCKLNGLD-UHFFFAOYSA-N
MW336.19 g/mol
LogP4.01
Rot. Bonds4

About 4-bromo-2-[3-(dimethylamino)phenoxy]benzoic acid

4-bromo-2-[3-(dimethylamino)phenoxy]benzoic acid (PubChem CID 61229870) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is 4-bromo-2-[3-(dimethylamino)phenoxy]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[3-(dimethylamino)phenoxy]benzoic acid
PubChem CID61229870
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name4-bromo-2-[3-(dimethylamino)phenoxy]benzoic acid
SMILESCN(C)c1cccc(Oc2cc(Br)ccc2C(=O)O)c1
InChIInChI=1S/C15H14BrNO3/c1-17(2)11-4-3-5-12(9-11)20-14-8-10(16)6-7-13(14)15(18)19/h3-9H,1-2H3,(H,18,19)
InChIKeyCGXZDRYCKLNGLD-UHFFFAOYSA-N
XLogP4.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(dimethylamino)phenoxy]-4-methoxybenzoic acid
CID 81300432
4-bromo-2-(3-methylphenoxy)benzoic acid
CID 43364853
2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzoic acid
CID 107540723
4-bromo-2-(3-ethoxyphenoxy)benzoic acid
CID 62335777
4-bromo-2-(3-methylsulfonylphenoxy)benzoic acid
CID 43807122
4-bromo-2-[3-(dimethylamino)phenoxy]aniline
CID 65342268
3-chloro-2-[3-(dimethylamino)phenoxy]benzoic acid
CID 104629531
4-bromo-2-(3-bromo-4-fluorophenoxy)benzoic acid
CID 83234465
4-bromo-2-quinolin-3-yloxybenzoic acid
CID 107387489
4-bromo-2-(2-bromo-4-methoxyphenoxy)benzoic acid
CID 104707938
4-bromo-2-(2-propan-2-ylphenoxy)benzoic acid
CID 43364865
2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzenecarbothioamide
CID 107535648

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-(dimethylamino)phenoxy]benzoic acid?
The IUPAC name of 4-bromo-2-[3-(dimethylamino)phenoxy]benzoic acid (CID 61229870) is 4-bromo-2-[3-(dimethylamino)phenoxy]benzoic acid.
What is the SMILES notation for 4-bromo-2-[3-(dimethylamino)phenoxy]benzoic acid?
The canonical SMILES for 4-bromo-2-[3-(dimethylamino)phenoxy]benzoic acid is CN(C)c1cccc(Oc2cc(Br)ccc2C(=O)O)c1.
What is the InChIKey of 4-bromo-2-[3-(dimethylamino)phenoxy]benzoic acid?
The InChIKey is CGXZDRYCKLNGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c1-17(2)11-4-3-5-12(9-11)20-14-8-10(16)6-7-13(14)15(18)19/h3-9H,1-2H3,(H,18,19).
What are the key properties of 4-bromo-2-[3-(dimethylamino)phenoxy]benzoic acid?
4-bromo-2-[3-(dimethylamino)phenoxy]benzoic acid has a molecular weight of 336.19 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-(dimethylamino)phenoxy]benzoic acid is sourced from PubChem (CID 61229870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).