1-N-[(4-bromothiophen-2-yl)methyl]-2-iodobenzene-1,4-diamine

C11H10BrIN2S — CID 66095012

IUPAC1-N-[(4-bromothiophen-2-yl)methyl]-2-iodobenzene-1,4-diamine
SMILESNc1ccc(NCc2cc(Br)cs2)c(I)c1
InChIInChI=1S/C11H10BrIN2S/c12-7-3-9(16-6-7)5-15-11-2-1-8(14)4-10(11)13/h1-4,6,15H,5,14H2
InChIKeyUUVICNYJGURGTB-UHFFFAOYSA-N
MW409.09 g/mol
LogP4.31
Rot. Bonds3

About 1-N-[(4-bromothiophen-2-yl)methyl]-2-iodobenzene-1,4-diamine

1-N-[(4-bromothiophen-2-yl)methyl]-2-iodobenzene-1,4-diamine (PubChem CID 66095012) has the molecular formula C11H10BrIN2S and a molecular weight of 409.09 g/mol. Its IUPAC name is 1-N-[(4-bromothiophen-2-yl)methyl]-2-iodobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[(4-bromothiophen-2-yl)methyl]-2-iodobenzene-1,4-diamine
PubChem CID66095012
Molecular FormulaC11H10BrIN2S
Molecular Weight409.09 g/mol
Exact Mass407.88
IUPAC Name1-N-[(4-bromothiophen-2-yl)methyl]-2-iodobenzene-1,4-diamine
SMILESNc1ccc(NCc2cc(Br)cs2)c(I)c1
InChIInChI=1S/C11H10BrIN2S/c12-7-3-9(16-6-7)5-15-11-2-1-8(14)4-10(11)13/h1-4,6,15H,5,14H2
InChIKeyUUVICNYJGURGTB-UHFFFAOYSA-N
XLogP4.31
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.09
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-benzyl-2-iodobenzene-1,4-diamine
CID 66093524
N-[(4-bromothiophen-2-yl)methyl]-2,4-dimethylaniline
CID 28972836
2-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-methylaniline
CID 28972854
1-N-[(4-bromothiophen-2-yl)methyl]-3-chlorobenzene-1,2-diamine
CID 104834597
4-N-[(4-bromothiophen-2-yl)methyl]quinazoline-4,7-diamine
CID 65336460
1-N-[(4-fluorophenyl)methyl]-2-iodobenzene-1,4-diamine
CID 66094964
N-[(4-bromothiophen-2-yl)methyl]-5-chloro-2-fluoroaniline
CID 43438232
N-[(4-bromothiophen-2-yl)methyl]-2,5-dimethylaniline
CID 28972942
N-[(4-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)aniline
CID 28972863
2-iodo-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine
CID 66093731
N-[(4-bromothiophen-2-yl)methyl]-5-tert-butyl-2-methoxyaniline
CID 43681244
1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-iodobenzene-1,4-diamine
CID 106369876

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-bromothiophen-2-yl)methyl]-2-iodobenzene-1,4-diamine?
The IUPAC name of 1-N-[(4-bromothiophen-2-yl)methyl]-2-iodobenzene-1,4-diamine (CID 66095012) is 1-N-[(4-bromothiophen-2-yl)methyl]-2-iodobenzene-1,4-diamine.
What is the SMILES notation for 1-N-[(4-bromothiophen-2-yl)methyl]-2-iodobenzene-1,4-diamine?
The canonical SMILES for 1-N-[(4-bromothiophen-2-yl)methyl]-2-iodobenzene-1,4-diamine is Nc1ccc(NCc2cc(Br)cs2)c(I)c1.
What is the InChIKey of 1-N-[(4-bromothiophen-2-yl)methyl]-2-iodobenzene-1,4-diamine?
The InChIKey is UUVICNYJGURGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrIN2S/c12-7-3-9(16-6-7)5-15-11-2-1-8(14)4-10(11)13/h1-4,6,15H,5,14H2.
What are the key properties of 1-N-[(4-bromothiophen-2-yl)methyl]-2-iodobenzene-1,4-diamine?
1-N-[(4-bromothiophen-2-yl)methyl]-2-iodobenzene-1,4-diamine has a molecular weight of 409.09 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-bromothiophen-2-yl)methyl]-2-iodobenzene-1,4-diamine is sourced from PubChem (CID 66095012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).