2-[1-(4-bromophenyl)ethylamino]-4-chlorobenzoic acid

C15H13BrClNO2 — CID 63513944

IUPAC2-[1-(4-bromophenyl)ethylamino]-4-chlorobenzoic acid
SMILESCC(Nc1cc(Cl)ccc1C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C15H13BrClNO2/c1-9(10-2-4-11(16)5-3-10)18-14-8-12(17)6-7-13(14)15(19)20/h2-9,18H,1H3,(H,19,20)
InChIKeyYKVPUZFCSGSHHB-UHFFFAOYSA-N
MW354.63 g/mol
LogP4.97
Rot. Bonds4

About 2-[1-(4-bromophenyl)ethylamino]-4-chlorobenzoic acid

2-[1-(4-bromophenyl)ethylamino]-4-chlorobenzoic acid (PubChem CID 63513944) has the molecular formula C15H13BrClNO2 and a molecular weight of 354.63 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)ethylamino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)ethylamino]-4-chlorobenzoic acid
PubChem CID63513944
Molecular FormulaC15H13BrClNO2
Molecular Weight354.63 g/mol
Exact Mass352.98
IUPAC Name2-[1-(4-bromophenyl)ethylamino]-4-chlorobenzoic acid
SMILESCC(Nc1cc(Cl)ccc1C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C15H13BrClNO2/c1-9(10-2-4-11(16)5-3-10)18-14-8-12(17)6-7-13(14)15(19)20/h2-9,18H,1H3,(H,19,20)
InChIKeyYKVPUZFCSGSHHB-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

2-[1-(4-bromophenyl)ethylamino]-4-methylbenzoic acid
CID 63513424
methyl 2-[1-(4-bromophenyl)ethylamino]-5-chlorobenzoate
CID 43678801
4-chloro-2-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 63512040
2-[1-(3-chlorophenyl)ethylamino]-4-methylbenzoic acid
CID 63511697
5-bromo-2-[1-(2,4-dichlorophenyl)ethylamino]benzoic acid
CID 114895419
3-bromo-4-[1-(4-bromophenyl)ethylamino]benzoic acid
CID 82801715
4-chloro-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzoic acid
CID 106389853
4-bromo-2-[[(1R)-1-phenylethyl]amino]benzamide
CID 125464660
4-bromo-2-chloro-N-[1-(4-chlorophenyl)ethyl]aniline
CID 43347291
4-chloro-2-(3-methylbutylamino)benzoic acid
CID 63510016
5-chloro-N-[1-(4-chlorophenyl)ethyl]-2-fluoroaniline
CID 43381921
2-[(4-bromo-2-chlorobenzoyl)amino]-4-chlorobenzoic acid
CID 43805401

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)ethylamino]-4-chlorobenzoic acid?
The IUPAC name of 2-[1-(4-bromophenyl)ethylamino]-4-chlorobenzoic acid (CID 63513944) is 2-[1-(4-bromophenyl)ethylamino]-4-chlorobenzoic acid.
What is the SMILES notation for 2-[1-(4-bromophenyl)ethylamino]-4-chlorobenzoic acid?
The canonical SMILES for 2-[1-(4-bromophenyl)ethylamino]-4-chlorobenzoic acid is CC(Nc1cc(Cl)ccc1C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-[1-(4-bromophenyl)ethylamino]-4-chlorobenzoic acid?
The InChIKey is YKVPUZFCSGSHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO2/c1-9(10-2-4-11(16)5-3-10)18-14-8-12(17)6-7-13(14)15(19)20/h2-9,18H,1H3,(H,19,20).
What are the key properties of 2-[1-(4-bromophenyl)ethylamino]-4-chlorobenzoic acid?
2-[1-(4-bromophenyl)ethylamino]-4-chlorobenzoic 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 2-[1-(4-bromophenyl)ethylamino]-4-chlorobenzoic acid is sourced from PubChem (CID 63513944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).