2-(5-bromo-1-ethylbenzimidazol-2-yl)-4-iodoaniline

C15H13BrIN3 — CID 63494366

IUPAC2-(5-bromo-1-ethylbenzimidazol-2-yl)-4-iodoaniline
SMILESCCn1c(-c2cc(I)ccc2N)nc2cc(Br)ccc21
InChIInChI=1S/C15H13BrIN3/c1-2-20-14-6-3-9(16)7-13(14)19-15(20)11-8-10(17)4-5-12(11)18/h3-8H,2,18H2,1H3
InChIKeyMYFPHZNQIDVAHC-UHFFFAOYSA-N
MW442.10 g/mol
LogP4.67
Rot. Bonds2

About 2-(5-bromo-1-ethylbenzimidazol-2-yl)-4-iodoaniline

2-(5-bromo-1-ethylbenzimidazol-2-yl)-4-iodoaniline (PubChem CID 63494366) has the molecular formula C15H13BrIN3 and a molecular weight of 442.10 g/mol. Its IUPAC name is 2-(5-bromo-1-ethylbenzimidazol-2-yl)-4-iodoaniline.

Molecular Properties

Compound Name2-(5-bromo-1-ethylbenzimidazol-2-yl)-4-iodoaniline
PubChem CID63494366
Molecular FormulaC15H13BrIN3
Molecular Weight442.10 g/mol
Exact Mass440.93
IUPAC Name2-(5-bromo-1-ethylbenzimidazol-2-yl)-4-iodoaniline
SMILESCCn1c(-c2cc(I)ccc2N)nc2cc(Br)ccc21
InChIInChI=1S/C15H13BrIN3/c1-2-20-14-6-3-9(16)7-13(14)19-15(20)11-8-10(17)4-5-12(11)18/h3-8H,2,18H2,1H3
InChIKeyMYFPHZNQIDVAHC-UHFFFAOYSA-N
XLogP4.67
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.10
LogP ≤ 54.67
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-ethylbenzimidazol-2-yl)-4-iodoaniline?
The IUPAC name of 2-(5-bromo-1-ethylbenzimidazol-2-yl)-4-iodoaniline (CID 63494366) is 2-(5-bromo-1-ethylbenzimidazol-2-yl)-4-iodoaniline.
What is the SMILES notation for 2-(5-bromo-1-ethylbenzimidazol-2-yl)-4-iodoaniline?
The canonical SMILES for 2-(5-bromo-1-ethylbenzimidazol-2-yl)-4-iodoaniline is CCn1c(-c2cc(I)ccc2N)nc2cc(Br)ccc21.
What is the InChIKey of 2-(5-bromo-1-ethylbenzimidazol-2-yl)-4-iodoaniline?
The InChIKey is MYFPHZNQIDVAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrIN3/c1-2-20-14-6-3-9(16)7-13(14)19-15(20)11-8-10(17)4-5-12(11)18/h3-8H,2,18H2,1H3.
What are the key properties of 2-(5-bromo-1-ethylbenzimidazol-2-yl)-4-iodoaniline?
2-(5-bromo-1-ethylbenzimidazol-2-yl)-4-iodoaniline has a molecular weight of 442.10 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1-ethylbenzimidazol-2-yl)-4-iodoaniline is sourced from PubChem (CID 63494366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).