5-bromo-2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole

C16H21BrClN3 — CID 60856894

IUPAC5-bromo-2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole
SMILESCCN1CCC(Cn2c(C(C)Cl)nc3cc(Br)ccc32)C1
InChIInChI=1S/C16H21BrClN3/c1-3-20-7-6-12(9-20)10-21-15-5-4-13(17)8-14(15)19-16(21)11(2)18/h4-5,8,11-12H,3,6-7,9-10H2,1-2H3
InChIKeyVOORKTCHPRINPM-UHFFFAOYSA-N
MW370.72 g/mol
LogP4.44
Rot. Bonds4

About 5-bromo-2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole

5-bromo-2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole (PubChem CID 60856894) has the molecular formula C16H21BrClN3 and a molecular weight of 370.72 g/mol. Its IUPAC name is 5-bromo-2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole.

Molecular Properties

Compound Name5-bromo-2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole
PubChem CID60856894
Molecular FormulaC16H21BrClN3
Molecular Weight370.72 g/mol
Exact Mass369.06
IUPAC Name5-bromo-2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole
SMILESCCN1CCC(Cn2c(C(C)Cl)nc3cc(Br)ccc32)C1
InChIInChI=1S/C16H21BrClN3/c1-3-20-7-6-12(9-20)10-21-15-5-4-13(17)8-14(15)19-16(21)11(2)18/h4-5,8,11-12H,3,6-7,9-10H2,1-2H3
InChIKeyVOORKTCHPRINPM-UHFFFAOYSA-N
XLogP4.44
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.72
LogP ≤ 54.44
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 5-bromo-2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole?
The IUPAC name of 5-bromo-2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole (CID 60856894) is 5-bromo-2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole.
What is the SMILES notation for 5-bromo-2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole?
The canonical SMILES for 5-bromo-2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole is CCN1CCC(Cn2c(C(C)Cl)nc3cc(Br)ccc32)C1.
What is the InChIKey of 5-bromo-2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole?
The InChIKey is VOORKTCHPRINPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClN3/c1-3-20-7-6-12(9-20)10-21-15-5-4-13(17)8-14(15)19-16(21)11(2)18/h4-5,8,11-12H,3,6-7,9-10H2,1-2H3.
What are the key properties of 5-bromo-2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole?
5-bromo-2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole has a molecular weight of 370.72 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole is sourced from PubChem (CID 60856894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).