4-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid

C13H13BrN2O2S — CID 106039749

IUPAC4-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
SMILESNc1ccc(C(=O)O)c(NCCc2ccc(Br)s2)c1
InChIInChI=1S/C13H13BrN2O2S/c14-12-4-2-9(19-12)5-6-16-11-7-8(15)1-3-10(11)13(17)18/h1-4,7,16H,5-6,15H2,(H,17,18)
InChIKeyBTJWDYXCGXRBDV-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.45
Rot. Bonds5

About 4-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid

4-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid (PubChem CID 106039749) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is 4-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name4-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
PubChem CID106039749
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC Name4-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
SMILESNc1ccc(C(=O)O)c(NCCc2ccc(Br)s2)c1
InChIInChI=1S/C13H13BrN2O2S/c14-12-4-2-9(19-12)5-6-16-11-7-8(15)1-3-10(11)13(17)18/h1-4,7,16H,5-6,15H2,(H,17,18)
InChIKeyBTJWDYXCGXRBDV-UHFFFAOYSA-N
XLogP3.45
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 106039782
ethyl 5-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoate
CID 106039784
3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 114139657
2,4-diamino-N-[2-(5-bromothiophen-2-yl)ethyl]benzamide
CID 106033536
3-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 114139652
1-[2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]phenyl]ethanone
CID 106037639
4-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 106039434
1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzene-1,2-diamine
CID 106037358
2-bromo-1-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methylbenzene-1,4-diamine
CID 106037606
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]benzamide
CID 113228249
1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chloro-5-fluorobenzene-1,2-diamine
CID 114139385
4-bromo-2-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluorobenzene-1,2-diamine
CID 106037471

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid?
The IUPAC name of 4-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid (CID 106039749) is 4-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid.
What is the SMILES notation for 4-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid?
The canonical SMILES for 4-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid is Nc1ccc(C(=O)O)c(NCCc2ccc(Br)s2)c1.
What is the InChIKey of 4-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid?
The InChIKey is BTJWDYXCGXRBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c14-12-4-2-9(19-12)5-6-16-11-7-8(15)1-3-10(11)13(17)18/h1-4,7,16H,5-6,15H2,(H,17,18).
What are the key properties of 4-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid?
4-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid has a molecular weight of 341.23 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid is sourced from PubChem (CID 106039749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).