2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylethanamine

C14H19BrClN3 — CID 43660318

IUPAC2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylethanamine
SMILESCCN(CC)CCn1c(CCl)nc2cc(Br)ccc21
InChIInChI=1S/C14H19BrClN3/c1-3-18(4-2)7-8-19-13-6-5-11(15)9-12(13)17-14(19)10-16/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyNEFOAQHEXGWGOY-UHFFFAOYSA-N
MW344.68 g/mol
LogP3.88
Rot. Bonds6

About 2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylethanamine

2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylethanamine (PubChem CID 43660318) has the molecular formula C14H19BrClN3 and a molecular weight of 344.68 g/mol. Its IUPAC name is 2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylethanamine
PubChem CID43660318
Molecular FormulaC14H19BrClN3
Molecular Weight344.68 g/mol
Exact Mass343.05
IUPAC Name2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylethanamine
SMILESCCN(CC)CCn1c(CCl)nc2cc(Br)ccc21
InChIInChI=1S/C14H19BrClN3/c1-3-18(4-2)7-8-19-13-6-5-11(15)9-12(13)17-14(19)10-16/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyNEFOAQHEXGWGOY-UHFFFAOYSA-N
XLogP3.88
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.68
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylethanamine?
The IUPAC name of 2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylethanamine (CID 43660318) is 2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylethanamine.
What is the SMILES notation for 2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylethanamine?
The canonical SMILES for 2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylethanamine is CCN(CC)CCn1c(CCl)nc2cc(Br)ccc21.
What is the InChIKey of 2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylethanamine?
The InChIKey is NEFOAQHEXGWGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClN3/c1-3-18(4-2)7-8-19-13-6-5-11(15)9-12(13)17-14(19)10-16/h5-6,9H,3-4,7-8,10H2,1-2H3.
What are the key properties of 2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylethanamine?
2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylethanamine has a molecular weight of 344.68 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylethanamine is sourced from PubChem (CID 43660318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).