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

C13H13BrN2O2S — CID 114139657

IUPAC3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
SMILESNc1cc(C(=O)O)ccc1NCCc1ccc(Br)s1
InChIInChI=1S/C13H13BrN2O2S/c14-12-4-2-9(19-12)5-6-16-11-3-1-8(13(17)18)7-10(11)15/h1-4,7,16H,5-6,15H2,(H,17,18)
InChIKeyAJEYNZQQOVSSOX-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.45
Rot. Bonds5

About 3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid

3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid (PubChem CID 114139657) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is 3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
PubChem CID114139657
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC Name3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
SMILESNc1cc(C(=O)O)ccc1NCCc1ccc(Br)s1
InChIInChI=1S/C13H13BrN2O2S/c14-12-4-2-9(19-12)5-6-16-11-3-1-8(13(17)18)7-10(11)15/h1-4,7,16H,5-6,15H2,(H,17,18)
InChIKeyAJEYNZQQOVSSOX-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

1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzene-1,2-diamine
CID 106037358
4-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 106039749
1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-nitrobenzene-1,2-diamine
CID 106037277
2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 106039782
3-amino-4-[2-(3-bromophenyl)ethylamino]benzoic acid
CID 115127628
3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]-N-methylbenzenesulfonamide
CID 106037282
4-bromo-2-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluorobenzene-1,2-diamine
CID 106037471
3-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 114139652
3-amino-4-[(4-amino-4-oxobutyl)amino]benzoic acid
CID 54888280
2-bromo-1-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methylbenzene-1,4-diamine
CID 106037606
1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chloro-5-fluorobenzene-1,2-diamine
CID 114139385
3-amino-5-[2-(5-bromothiophen-2-yl)ethylamino]-N-methylthiophene-2-carboxamide
CID 106045453

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid?
The IUPAC name of 3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid (CID 114139657) is 3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid.
What is the SMILES notation for 3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid?
The canonical SMILES for 3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid is Nc1cc(C(=O)O)ccc1NCCc1ccc(Br)s1.
What is the InChIKey of 3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid?
The InChIKey is AJEYNZQQOVSSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c14-12-4-2-9(19-12)5-6-16-11-3-1-8(13(17)18)7-10(11)15/h1-4,7,16H,5-6,15H2,(H,17,18).
What are the key properties of 3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid?
3-amino-4-[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 3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid is sourced from PubChem (CID 114139657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).