4-[1-(2,4-dibromophenyl)ethylamino]benzoic acid

C15H13Br2NO2 — CID 60781692

IUPAC4-[1-(2,4-dibromophenyl)ethylamino]benzoic acid
SMILESCC(Nc1ccc(C(=O)O)cc1)c1ccc(Br)cc1Br
InChIInChI=1S/C15H13Br2NO2/c1-9(13-7-4-11(16)8-14(13)17)18-12-5-2-10(3-6-12)15(19)20/h2-9,18H,1H3,(H,19,20)
InChIKeyQQLLVEVJUFPNMM-UHFFFAOYSA-N
MW399.08 g/mol
LogP5.08
Rot. Bonds4

About 4-[1-(2,4-dibromophenyl)ethylamino]benzoic acid

4-[1-(2,4-dibromophenyl)ethylamino]benzoic acid (PubChem CID 60781692) has the molecular formula C15H13Br2NO2 and a molecular weight of 399.08 g/mol. Its IUPAC name is 4-[1-(2,4-dibromophenyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name4-[1-(2,4-dibromophenyl)ethylamino]benzoic acid
PubChem CID60781692
Molecular FormulaC15H13Br2NO2
Molecular Weight399.08 g/mol
Exact Mass396.93
IUPAC Name4-[1-(2,4-dibromophenyl)ethylamino]benzoic acid
SMILESCC(Nc1ccc(C(=O)O)cc1)c1ccc(Br)cc1Br
InChIInChI=1S/C15H13Br2NO2/c1-9(13-7-4-11(16)8-14(13)17)18-12-5-2-10(3-6-12)15(19)20/h2-9,18H,1H3,(H,19,20)
InChIKeyQQLLVEVJUFPNMM-UHFFFAOYSA-N
XLogP5.08
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.08
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-(2,4-dibromophenyl)ethylamino]benzamide
CID 60781228
2-[4-[1-(2,4-dibromophenyl)ethylamino]phenyl]acetamide
CID 60782010
2,4,6-tribromo-N-[1-(2,4-dibromophenyl)ethyl]aniline
CID 63425379
4-bromo-3-chloro-N-[1-(2,4-dibromophenyl)ethyl]aniline
CID 107618828
3-bromo-N-[1-(2,4-dibromophenyl)ethyl]-5-methylaniline
CID 107582202
3-[1-(2,4-dibromophenyl)ethylamino]-2-methylbenzoic acid
CID 60782030
4-[1-(3-bromo-4-methoxyphenyl)ethylamino]benzoic acid
CID 43774326
4-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzoic acid
CID 43321641
4-[1-(2-fluoro-4-methoxyphenyl)ethylamino]benzoic acid
CID 43774339
4-[1-(3,5-dihydroxyphenyl)ethylamino]benzoic acid
CID 107705412
4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzoic acid
CID 43774350
4-[1-(4-bromo-2-fluorophenyl)ethylamino]-3-methylbenzoic acid
CID 82963526

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-dibromophenyl)ethylamino]benzoic acid?
The IUPAC name of 4-[1-(2,4-dibromophenyl)ethylamino]benzoic acid (CID 60781692) is 4-[1-(2,4-dibromophenyl)ethylamino]benzoic acid.
What is the SMILES notation for 4-[1-(2,4-dibromophenyl)ethylamino]benzoic acid?
The canonical SMILES for 4-[1-(2,4-dibromophenyl)ethylamino]benzoic acid is CC(Nc1ccc(C(=O)O)cc1)c1ccc(Br)cc1Br.
What is the InChIKey of 4-[1-(2,4-dibromophenyl)ethylamino]benzoic acid?
The InChIKey is QQLLVEVJUFPNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO2/c1-9(13-7-4-11(16)8-14(13)17)18-12-5-2-10(3-6-12)15(19)20/h2-9,18H,1H3,(H,19,20).
What are the key properties of 4-[1-(2,4-dibromophenyl)ethylamino]benzoic acid?
4-[1-(2,4-dibromophenyl)ethylamino]benzoic acid has a molecular weight of 399.08 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-dibromophenyl)ethylamino]benzoic acid is sourced from PubChem (CID 60781692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).