3-[1-(5-bromofuran-2-yl)ethylamino]-4-methylbenzoic acid

C14H14BrNO3 — CID 104652572

IUPAC3-[1-(5-bromofuran-2-yl)ethylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(C)c1ccc(Br)o1
InChIInChI=1S/C14H14BrNO3/c1-8-3-4-10(14(17)18)7-11(8)16-9(2)12-5-6-13(15)19-12/h3-7,9,16H,1-2H3,(H,17,18)
InChIKeyLOXARZUHJQIBFC-UHFFFAOYSA-N
MW324.17 g/mol
LogP4.22
Rot. Bonds4

About 3-[1-(5-bromofuran-2-yl)ethylamino]-4-methylbenzoic acid

3-[1-(5-bromofuran-2-yl)ethylamino]-4-methylbenzoic acid (PubChem CID 104652572) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is 3-[1-(5-bromofuran-2-yl)ethylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[1-(5-bromofuran-2-yl)ethylamino]-4-methylbenzoic acid
PubChem CID104652572
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name3-[1-(5-bromofuran-2-yl)ethylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(C)c1ccc(Br)o1
InChIInChI=1S/C14H14BrNO3/c1-8-3-4-10(14(17)18)7-11(8)16-9(2)12-5-6-13(15)19-12/h3-7,9,16H,1-2H3,(H,17,18)
InChIKeyLOXARZUHJQIBFC-UHFFFAOYSA-N
XLogP4.22
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(5-bromofuran-2-yl)ethylamino]-4-methylbenzenesulfonamide
CID 104652671
3-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzoic acid
CID 43727547
4-methyl-3-[1-(3-methylphenyl)ethylamino]benzoic acid
CID 43787480
N-[1-(5-bromofuran-2-yl)ethyl]-2,4-dimethylaniline
CID 113437433
3-[2-(5-carboxy-2-methylphenyl)hydrazinyl]-4-methylbenzoic acid
CID 134880122
N-[1-(5-bromofuran-2-yl)ethyl]-3-methoxy-2,4-dimethylaniline
CID 104652643
3-[1-(5-bromofuran-2-yl)ethylamino]-2-methylbenzamide
CID 104652440
4-methyl-3-(2-methylpropylamino)benzoic acid
CID 43727455
3-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]benzoic acid
CID 82787749
3-bromo-4-[1-(2-methylphenyl)ethylamino]benzoic acid
CID 82800677
2,5-dimethyl-N-[1-(5-methylfuran-2-yl)ethyl]aniline
CID 43196557
2-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-4-fluoroaniline
CID 104652219

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-bromofuran-2-yl)ethylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[1-(5-bromofuran-2-yl)ethylamino]-4-methylbenzoic acid (CID 104652572) is 3-[1-(5-bromofuran-2-yl)ethylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[1-(5-bromofuran-2-yl)ethylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[1-(5-bromofuran-2-yl)ethylamino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(C)c1ccc(Br)o1.
What is the InChIKey of 3-[1-(5-bromofuran-2-yl)ethylamino]-4-methylbenzoic acid?
The InChIKey is LOXARZUHJQIBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-8-3-4-10(14(17)18)7-11(8)16-9(2)12-5-6-13(15)19-12/h3-7,9,16H,1-2H3,(H,17,18).
What are the key properties of 3-[1-(5-bromofuran-2-yl)ethylamino]-4-methylbenzoic acid?
3-[1-(5-bromofuran-2-yl)ethylamino]-4-methylbenzoic acid has a molecular weight of 324.17 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-bromofuran-2-yl)ethylamino]-4-methylbenzoic acid is sourced from PubChem (CID 104652572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).