3-bromo-4-[1-(4-bromophenyl)ethylamino]benzoic acid

C15H13Br2NO2 — CID 82801715

IUPAC3-bromo-4-[1-(4-bromophenyl)ethylamino]benzoic acid
SMILESCC(Nc1ccc(C(=O)O)cc1Br)c1ccc(Br)cc1
InChIInChI=1S/C15H13Br2NO2/c1-9(10-2-5-12(16)6-3-10)18-14-7-4-11(15(19)20)8-13(14)17/h2-9,18H,1H3,(H,19,20)
InChIKeyIMTDFRGHCAGFBM-UHFFFAOYSA-N
MW399.08 g/mol
LogP5.08
Rot. Bonds4

About 3-bromo-4-[1-(4-bromophenyl)ethylamino]benzoic acid

3-bromo-4-[1-(4-bromophenyl)ethylamino]benzoic acid (PubChem CID 82801715) has the molecular formula C15H13Br2NO2 and a molecular weight of 399.08 g/mol. Its IUPAC name is 3-bromo-4-[1-(4-bromophenyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[1-(4-bromophenyl)ethylamino]benzoic acid
PubChem CID82801715
Molecular FormulaC15H13Br2NO2
Molecular Weight399.08 g/mol
Exact Mass396.93
IUPAC Name3-bromo-4-[1-(4-bromophenyl)ethylamino]benzoic acid
SMILESCC(Nc1ccc(C(=O)O)cc1Br)c1ccc(Br)cc1
InChIInChI=1S/C15H13Br2NO2/c1-9(10-2-5-12(16)6-3-10)18-14-7-4-11(15(19)20)8-13(14)17/h2-9,18H,1H3,(H,19,20)
InChIKeyIMTDFRGHCAGFBM-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

Analyze 3-bromo-4-[1-(4-bromophenyl)ethylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]benzoic acid
CID 82787749
2,4-dibromo-N-[1-(4-bromophenyl)ethyl]aniline
CID 43683094
3-[1-(4-bromophenyl)ethylamino]benzoic acid
CID 43139392
3-bromo-4-[1-(2-methylphenyl)ethylamino]benzoic acid
CID 82800677
3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid
CID 82801714
2,4-dibromo-N-[1-(4-tert-butylphenyl)ethyl]aniline
CID 63427633
ethyl 3-bromo-4-(1-phenylethylamino)benzoate
CID 43684354
2-[1-(4-bromophenyl)ethylamino]-4-methylbenzoic acid
CID 63513424
3-bromo-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 82800377
4-[1-(3-bromophenyl)ethylamino]-3-methylbenzoic acid
CID 43736128
2,4-dibromo-N-[1-(4-iodophenyl)ethyl]aniline
CID 43780861
3-chloro-4-(1-phenylethylamino)benzoic acid
CID 63088121

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[1-(4-bromophenyl)ethylamino]benzoic acid?
The IUPAC name of 3-bromo-4-[1-(4-bromophenyl)ethylamino]benzoic acid (CID 82801715) is 3-bromo-4-[1-(4-bromophenyl)ethylamino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[1-(4-bromophenyl)ethylamino]benzoic acid?
The canonical SMILES for 3-bromo-4-[1-(4-bromophenyl)ethylamino]benzoic acid is CC(Nc1ccc(C(=O)O)cc1Br)c1ccc(Br)cc1.
What is the InChIKey of 3-bromo-4-[1-(4-bromophenyl)ethylamino]benzoic acid?
The InChIKey is IMTDFRGHCAGFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO2/c1-9(10-2-5-12(16)6-3-10)18-14-7-4-11(15(19)20)8-13(14)17/h2-9,18H,1H3,(H,19,20).
What are the key properties of 3-bromo-4-[1-(4-bromophenyl)ethylamino]benzoic acid?
3-bromo-4-[1-(4-bromophenyl)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 3-bromo-4-[1-(4-bromophenyl)ethylamino]benzoic acid is sourced from PubChem (CID 82801715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).