5-bromo-2-[1-(2-chlorophenyl)ethylamino]benzoic acid

C15H13BrClNO2 — CID 114895551

IUPAC5-bromo-2-[1-(2-chlorophenyl)ethylamino]benzoic acid
SMILESCC(Nc1ccc(Br)cc1C(=O)O)c1ccccc1Cl
InChIInChI=1S/C15H13BrClNO2/c1-9(11-4-2-3-5-13(11)17)18-14-7-6-10(16)8-12(14)15(19)20/h2-9,18H,1H3,(H,19,20)
InChIKeyXGSYPLVGOAWAPX-UHFFFAOYSA-N
MW354.63 g/mol
LogP4.97
Rot. Bonds4

About 5-bromo-2-[1-(2-chlorophenyl)ethylamino]benzoic acid

5-bromo-2-[1-(2-chlorophenyl)ethylamino]benzoic acid (PubChem CID 114895551) has the molecular formula C15H13BrClNO2 and a molecular weight of 354.63 g/mol. Its IUPAC name is 5-bromo-2-[1-(2-chlorophenyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[1-(2-chlorophenyl)ethylamino]benzoic acid
PubChem CID114895551
Molecular FormulaC15H13BrClNO2
Molecular Weight354.63 g/mol
Exact Mass352.98
IUPAC Name5-bromo-2-[1-(2-chlorophenyl)ethylamino]benzoic acid
SMILESCC(Nc1ccc(Br)cc1C(=O)O)c1ccccc1Cl
InChIInChI=1S/C15H13BrClNO2/c1-9(11-4-2-3-5-13(11)17)18-14-7-6-10(16)8-12(14)15(19)20/h2-9,18H,1H3,(H,19,20)
InChIKeyXGSYPLVGOAWAPX-UHFFFAOYSA-N
XLogP4.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.63
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-[1-(2,4-dichlorophenyl)ethylamino]benzoic acid
CID 114895419
2-[1-(2-chlorophenyl)ethylamino]benzoic acid
CID 43322123
4-bromo-N-[1-(2-chlorophenyl)ethyl]-2-methylaniline
CID 43082336
4-[1-(2-chlorophenyl)ethylamino]-2,3-difluorobenzoic acid
CID 79834693
5-bromo-2-(3-methylbutan-2-ylamino)benzoic acid
CID 114895417
5-fluoro-2-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 63673161
5-bromo-N-[1-(2-chlorophenyl)ethyl]-2-methylbenzamide
CID 65311511
2-[1-(2,5-dichlorophenyl)ethylamino]benzoic acid
CID 43322111
5-bromo-2-[(2-chlorophenyl)carbamoylamino]benzoic acid
CID 62074134
2-[1-(2,4-dichlorophenyl)ethylamino]-5-methylbenzoic acid
CID 63528171
5-bromo-2-(4-methylpentan-2-ylamino)benzoic acid
CID 114895457
4-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-chloroaniline
CID 82773321

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[1-(2-chlorophenyl)ethylamino]benzoic acid?
The IUPAC name of 5-bromo-2-[1-(2-chlorophenyl)ethylamino]benzoic acid (CID 114895551) is 5-bromo-2-[1-(2-chlorophenyl)ethylamino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[1-(2-chlorophenyl)ethylamino]benzoic acid?
The canonical SMILES for 5-bromo-2-[1-(2-chlorophenyl)ethylamino]benzoic acid is CC(Nc1ccc(Br)cc1C(=O)O)c1ccccc1Cl.
What is the InChIKey of 5-bromo-2-[1-(2-chlorophenyl)ethylamino]benzoic acid?
The InChIKey is XGSYPLVGOAWAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO2/c1-9(11-4-2-3-5-13(11)17)18-14-7-6-10(16)8-12(14)15(19)20/h2-9,18H,1H3,(H,19,20).
What are the key properties of 5-bromo-2-[1-(2-chlorophenyl)ethylamino]benzoic acid?
5-bromo-2-[1-(2-chlorophenyl)ethylamino]benzoic acid has a molecular weight of 354.63 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[1-(2-chlorophenyl)ethylamino]benzoic acid is sourced from PubChem (CID 114895551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).