2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N,3-trimethylbutan-1-amine

C15H21ClIN3 — CID 66081448

IUPAC2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N,3-trimethylbutan-1-amine
SMILESCC(C)C(CN(C)C)n1c(CCl)nc2cc(I)ccc21
InChIInChI=1S/C15H21ClIN3/c1-10(2)14(9-19(3)4)20-13-6-5-11(17)7-12(13)18-15(20)8-16/h5-7,10,14H,8-9H2,1-4H3
InChIKeyMLWLSMDAQFORRO-UHFFFAOYSA-N
MW405.71 g/mol
LogP4.14
Rot. Bonds5

About 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N,3-trimethylbutan-1-amine

2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N,3-trimethylbutan-1-amine (PubChem CID 66081448) has the molecular formula C15H21ClIN3 and a molecular weight of 405.71 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N,3-trimethylbutan-1-amine.

Molecular Properties

Compound Name2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N,3-trimethylbutan-1-amine
PubChem CID66081448
Molecular FormulaC15H21ClIN3
Molecular Weight405.71 g/mol
Exact Mass405.05
IUPAC Name2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N,3-trimethylbutan-1-amine
SMILESCC(C)C(CN(C)C)n1c(CCl)nc2cc(I)ccc21
InChIInChI=1S/C15H21ClIN3/c1-10(2)14(9-19(3)4)20-13-6-5-11(17)7-12(13)18-15(20)8-16/h5-7,10,14H,8-9H2,1-4H3
InChIKeyMLWLSMDAQFORRO-UHFFFAOYSA-N
XLogP4.14
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.71
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N,3-trimethylbutan-1-amine?
The IUPAC name of 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N,3-trimethylbutan-1-amine (CID 66081448) is 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N,3-trimethylbutan-1-amine.
What is the SMILES notation for 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N,3-trimethylbutan-1-amine?
The canonical SMILES for 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N,3-trimethylbutan-1-amine is CC(C)C(CN(C)C)n1c(CCl)nc2cc(I)ccc21.
What is the InChIKey of 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N,3-trimethylbutan-1-amine?
The InChIKey is MLWLSMDAQFORRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClIN3/c1-10(2)14(9-19(3)4)20-13-6-5-11(17)7-12(13)18-15(20)8-16/h5-7,10,14H,8-9H2,1-4H3.
What are the key properties of 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N,3-trimethylbutan-1-amine?
2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N,3-trimethylbutan-1-amine has a molecular weight of 405.71 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N,3-trimethylbutan-1-amine is sourced from PubChem (CID 66081448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).