4-bromo-2-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine

C12H13BrN2S — CID 65343541

IUPAC4-bromo-2-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine
SMILESNc1ccc(Br)cc1NCCc1ccsc1
InChIInChI=1S/C12H13BrN2S/c13-10-1-2-11(14)12(7-10)15-5-3-9-4-6-16-8-9/h1-2,4,6-8,15H,3,5,14H2
InChIKeyOEHKJCIUOTXTFF-UHFFFAOYSA-N
MW297.22 g/mol
LogP3.75
Rot. Bonds4

About 4-bromo-2-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine

4-bromo-2-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine (PubChem CID 65343541) has the molecular formula C12H13BrN2S and a molecular weight of 297.22 g/mol. Its IUPAC name is 4-bromo-2-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine
PubChem CID65343541
Molecular FormulaC12H13BrN2S
Molecular Weight297.22 g/mol
Exact Mass296.00
IUPAC Name4-bromo-2-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine
SMILESNc1ccc(Br)cc1NCCc1ccsc1
InChIInChI=1S/C12H13BrN2S/c13-10-1-2-11(14)12(7-10)15-5-3-9-4-6-16-8-9/h1-2,4,6-8,15H,3,5,14H2
InChIKeyOEHKJCIUOTXTFF-UHFFFAOYSA-N
XLogP3.75
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(2-thiophen-3-ylethyl)-2-(trifluoromethyl)aniline
CID 107286088
4-bromo-5-fluoro-1-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine
CID 66110524
4-bromo-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine
CID 65343734
4-bromo-2-N-propylbenzene-1,2-diamine
CID 65343342
3,5-difluoro-1-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine
CID 115506741
4-bromo-2-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine
CID 114185801
5-amino-2-(2-thiophen-3-ylethylamino)benzamide
CID 61475711
4-bromo-2-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine
CID 65343240
3-amino-5-bromo-2-methyl-N-(2-thiophen-3-ylethyl)benzenesulfonamide
CID 114379338
4-bromo-1-N-(2-phenylethyl)benzene-1,2-diamine
CID 28903831
4-amino-3-(thiophen-3-ylmethylamino)benzenesulfonamide
CID 82899421
4-(2-amino-5-bromoanilino)butan-2-ol
CID 65342417

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine (CID 65343541) is 4-bromo-2-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine is Nc1ccc(Br)cc1NCCc1ccsc1.
What is the InChIKey of 4-bromo-2-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine?
The InChIKey is OEHKJCIUOTXTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2S/c13-10-1-2-11(14)12(7-10)15-5-3-9-4-6-16-8-9/h1-2,4,6-8,15H,3,5,14H2.
What are the key properties of 4-bromo-2-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine?
4-bromo-2-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine has a molecular weight of 297.22 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine is sourced from PubChem (CID 65343541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).