4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine

C15H21ClIN3 — CID 66080468

IUPAC4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
SMILESCN(C)CCCCn1c(CCCl)nc2cc(I)ccc21
InChIInChI=1S/C15H21ClIN3/c1-19(2)9-3-4-10-20-14-6-5-12(17)11-13(14)18-15(20)7-8-16/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeySLFKGDISPMYGMF-UHFFFAOYSA-N
MW405.71 g/mol
LogP3.76
Rot. Bonds7

About 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine

4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine (PubChem CID 66080468) has the molecular formula C15H21ClIN3 and a molecular weight of 405.71 g/mol. Its IUPAC name is 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
PubChem CID66080468
Molecular FormulaC15H21ClIN3
Molecular Weight405.71 g/mol
Exact Mass405.05
IUPAC Name4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
SMILESCN(C)CCCCn1c(CCCl)nc2cc(I)ccc21
InChIInChI=1S/C15H21ClIN3/c1-19(2)9-3-4-10-20-14-6-5-12(17)11-13(14)18-15(20)7-8-16/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeySLFKGDISPMYGMF-UHFFFAOYSA-N
XLogP3.76
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.71
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 43666496
2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine
CID 66080868
2-(2-chloroethyl)-5-iodo-1-(2-methylsulfanylethyl)benzimidazole
CID 66081873
ethyl 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]butanoate
CID 66082455
1-(2-butoxyethyl)-2-(2-chloroethyl)-5-iodobenzimidazole
CID 66082050
2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl carbamate
CID 83204067
2-(chloromethyl)-5-iodo-1-(4-methylpentyl)benzimidazole
CID 66081071
2-(2-chloroethyl)-1-(2-cyclohexylethyl)-5-iodobenzimidazole
CID 66080253
2-[1-[3-(dimethylamino)propyl]-5-iodobenzimidazol-2-yl]sulfanylacetic acid
CID 66079960
2-[2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide
CID 106240650
3-[[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 106406837
2-(2-chloroethyl)-5-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole
CID 66081859

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine?
The IUPAC name of 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine (CID 66080468) is 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine?
The canonical SMILES for 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine is CN(C)CCCCn1c(CCCl)nc2cc(I)ccc21.
What is the InChIKey of 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine?
The InChIKey is SLFKGDISPMYGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClIN3/c1-19(2)9-3-4-10-20-14-6-5-12(17)11-13(14)18-15(20)7-8-16/h5-6,11H,3-4,7-10H2,1-2H3.
What are the key properties of 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine?
4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine has a molecular weight of 405.71 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 66080468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).