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

C14H19ClIN3 — CID 66081844

IUPAC3-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
SMILESCC(CCN(C)C)n1c(CCl)nc2cc(I)ccc21
InChIInChI=1S/C14H19ClIN3/c1-10(6-7-18(2)3)19-13-5-4-11(16)8-12(13)17-14(19)9-15/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyBOBDXKWATZYZDC-UHFFFAOYSA-N
MW391.68 g/mol
LogP3.89
Rot. Bonds5

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

3-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine (PubChem CID 66081844) has the molecular formula C14H19ClIN3 and a molecular weight of 391.68 g/mol. Its IUPAC name is 3-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name3-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
PubChem CID66081844
Molecular FormulaC14H19ClIN3
Molecular Weight391.68 g/mol
Exact Mass391.03
IUPAC Name3-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
SMILESCC(CCN(C)C)n1c(CCl)nc2cc(I)ccc21
InChIInChI=1S/C14H19ClIN3/c1-10(6-7-18(2)3)19-13-5-4-11(16)8-12(13)17-14(19)9-15/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyBOBDXKWATZYZDC-UHFFFAOYSA-N
XLogP3.89
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.68
LogP ≤ 53.89
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 3-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine?
The IUPAC name of 3-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine (CID 66081844) is 3-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 3-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine?
The canonical SMILES for 3-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine is CC(CCN(C)C)n1c(CCl)nc2cc(I)ccc21.
What is the InChIKey of 3-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine?
The InChIKey is BOBDXKWATZYZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClIN3/c1-10(6-7-18(2)3)19-13-5-4-11(16)8-12(13)17-14(19)9-15/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of 3-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine?
3-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine has a molecular weight of 391.68 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 66081844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).