3-amino-2-[(3-bromothiophen-2-yl)methylamino]benzoic acid

C12H11BrN2O2S — CID 112579285

IUPAC3-amino-2-[(3-bromothiophen-2-yl)methylamino]benzoic acid
SMILESNc1cccc(C(=O)O)c1NCc1sccc1Br
InChIInChI=1S/C12H11BrN2O2S/c13-8-4-5-18-10(8)6-15-11-7(12(16)17)2-1-3-9(11)14/h1-5,15H,6,14H2,(H,16,17)
InChIKeyASKVMPHBALWZRY-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.40
Rot. Bonds4

About 3-amino-2-[(3-bromothiophen-2-yl)methylamino]benzoic acid

3-amino-2-[(3-bromothiophen-2-yl)methylamino]benzoic acid (PubChem CID 112579285) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is 3-amino-2-[(3-bromothiophen-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[(3-bromothiophen-2-yl)methylamino]benzoic acid
PubChem CID112579285
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC Name3-amino-2-[(3-bromothiophen-2-yl)methylamino]benzoic acid
SMILESNc1cccc(C(=O)O)c1NCc1sccc1Br
InChIInChI=1S/C12H11BrN2O2S/c13-8-4-5-18-10(8)6-15-11-7(12(16)17)2-1-3-9(11)14/h1-5,15H,6,14H2,(H,16,17)
InChIKeyASKVMPHBALWZRY-UHFFFAOYSA-N
XLogP3.40
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.40
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-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 107112314
3-[(3-bromothiophen-2-yl)methylamino]-2-methylbenzamide
CID 115379961
1-(2-aminophenyl)-2-(3-bromothiophen-2-yl)ethanone
CID 64829244
3-amino-2-[(2-ethylphenyl)methylamino]benzoic acid
CID 115935137
3-amino-2-(2-aminoethylamino)benzoic acid
CID 2771662
2-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]benzoic acid
CID 113425620
3-amino-2-(pyridin-2-ylmethylamino)benzoic acid
CID 112577849
3-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 114139652
3-amino-2-(2-methylpropylamino)benzoic acid
CID 112577622
3-[(3-bromothiophen-2-yl)methylamino]-N,2-dimethylbenzamide
CID 115380075
3-amino-2-(2-methoxyethylamino)benzoic acid
CID 112577611
2-amino-3-[(3-bromothiophen-2-yl)methylamino]benzenesulfonamide
CID 112674999

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(3-bromothiophen-2-yl)methylamino]benzoic acid?
The IUPAC name of 3-amino-2-[(3-bromothiophen-2-yl)methylamino]benzoic acid (CID 112579285) is 3-amino-2-[(3-bromothiophen-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 3-amino-2-[(3-bromothiophen-2-yl)methylamino]benzoic acid?
The canonical SMILES for 3-amino-2-[(3-bromothiophen-2-yl)methylamino]benzoic acid is Nc1cccc(C(=O)O)c1NCc1sccc1Br.
What is the InChIKey of 3-amino-2-[(3-bromothiophen-2-yl)methylamino]benzoic acid?
The InChIKey is ASKVMPHBALWZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2S/c13-8-4-5-18-10(8)6-15-11-7(12(16)17)2-1-3-9(11)14/h1-5,15H,6,14H2,(H,16,17).
What are the key properties of 3-amino-2-[(3-bromothiophen-2-yl)methylamino]benzoic acid?
3-amino-2-[(3-bromothiophen-2-yl)methylamino]benzoic acid has a molecular weight of 327.20 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(3-bromothiophen-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 112579285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).