5-iodo-1-(2-pyridin-4-ylethyl)benzimidazol-2-amine

C14H13IN4 — CID 66080794

IUPAC5-iodo-1-(2-pyridin-4-ylethyl)benzimidazol-2-amine
SMILESNc1nc2cc(I)ccc2n1CCc1ccncc1
InChIInChI=1S/C14H13IN4/c15-11-1-2-13-12(9-11)18-14(16)19(13)8-5-10-3-6-17-7-4-10/h1-4,6-7,9H,5,8H2,(H2,16,18)
InChIKeyAFPAYIHIINBGDO-UHFFFAOYSA-N
MW364.19 g/mol
LogP2.86
Rot. Bonds3

About 5-iodo-1-(2-pyridin-4-ylethyl)benzimidazol-2-amine

5-iodo-1-(2-pyridin-4-ylethyl)benzimidazol-2-amine (PubChem CID 66080794) has the molecular formula C14H13IN4 and a molecular weight of 364.19 g/mol. Its IUPAC name is 5-iodo-1-(2-pyridin-4-ylethyl)benzimidazol-2-amine.

Molecular Properties

Compound Name5-iodo-1-(2-pyridin-4-ylethyl)benzimidazol-2-amine
PubChem CID66080794
Molecular FormulaC14H13IN4
Molecular Weight364.19 g/mol
Exact Mass364.02
IUPAC Name5-iodo-1-(2-pyridin-4-ylethyl)benzimidazol-2-amine
SMILESNc1nc2cc(I)ccc2n1CCc1ccncc1
InChIInChI=1S/C14H13IN4/c15-11-1-2-13-12(9-11)18-14(16)19(13)8-5-10-3-6-17-7-4-10/h1-4,6-7,9H,5,8H2,(H2,16,18)
InChIKeyAFPAYIHIINBGDO-UHFFFAOYSA-N
XLogP2.86
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-1-(2-pyridin-4-ylethyl)benzimidazol-2-amine?
The IUPAC name of 5-iodo-1-(2-pyridin-4-ylethyl)benzimidazol-2-amine (CID 66080794) is 5-iodo-1-(2-pyridin-4-ylethyl)benzimidazol-2-amine.
What is the SMILES notation for 5-iodo-1-(2-pyridin-4-ylethyl)benzimidazol-2-amine?
The canonical SMILES for 5-iodo-1-(2-pyridin-4-ylethyl)benzimidazol-2-amine is Nc1nc2cc(I)ccc2n1CCc1ccncc1.
What is the InChIKey of 5-iodo-1-(2-pyridin-4-ylethyl)benzimidazol-2-amine?
The InChIKey is AFPAYIHIINBGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IN4/c15-11-1-2-13-12(9-11)18-14(16)19(13)8-5-10-3-6-17-7-4-10/h1-4,6-7,9H,5,8H2,(H2,16,18).
What are the key properties of 5-iodo-1-(2-pyridin-4-ylethyl)benzimidazol-2-amine?
5-iodo-1-(2-pyridin-4-ylethyl)benzimidazol-2-amine has a molecular weight of 364.19 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1-(2-pyridin-4-ylethyl)benzimidazol-2-amine is sourced from PubChem (CID 66080794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).