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

C16H21BrClN3 — CID 65344877

IUPAC6-bromo-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]benzimidazole
SMILESCCN1CCCC1Cn1c(CCCl)nc2ccc(Br)cc21
InChIInChI=1S/C16H21BrClN3/c1-2-20-9-3-4-13(20)11-21-15-10-12(17)5-6-14(15)19-16(21)7-8-18/h5-6,10,13H,2-4,7-9,11H2,1H3
InChIKeySMDNXRRJITUMAT-UHFFFAOYSA-N
MW370.72 g/mol
LogP4.06
Rot. Bonds5

About 6-bromo-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]benzimidazole

6-bromo-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]benzimidazole (PubChem CID 65344877) has the molecular formula C16H21BrClN3 and a molecular weight of 370.72 g/mol. Its IUPAC name is 6-bromo-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]benzimidazole.

Molecular Properties

Compound Name6-bromo-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]benzimidazole
PubChem CID65344877
Molecular FormulaC16H21BrClN3
Molecular Weight370.72 g/mol
Exact Mass369.06
IUPAC Name6-bromo-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]benzimidazole
SMILESCCN1CCCC1Cn1c(CCCl)nc2ccc(Br)cc21
InChIInChI=1S/C16H21BrClN3/c1-2-20-9-3-4-13(20)11-21-15-10-12(17)5-6-14(15)19-16(21)7-8-18/h5-6,10,13H,2-4,7-9,11H2,1H3
InChIKeySMDNXRRJITUMAT-UHFFFAOYSA-N
XLogP4.06
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.72
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-methylbenzimidazole
CID 43660152
2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzimidazole
CID 43660148
2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzimidazole
CID 60790466
2-[[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide
CID 81042075
6-bromo-2-(2-chloroethyl)-1-(2-cyclohexylethyl)benzimidazole
CID 65344662
5-bromo-2-(2-chloroethyl)-6-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020491
5-bromo-2-(2-chloroethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole
CID 60855956
6-bromo-2-(2-chloroethyl)-1-(2-ethoxy-2-methylpropyl)benzimidazole
CID 114943389
1-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine
CID 65346142
6-bromo-2-(2-chloroethyl)-1-(2-methylbutan-2-yl)benzimidazole
CID 65344548
6-bromo-2-(2-chloroethyl)-1-piperidin-1-ylbenzimidazole
CID 83018928
6-bromo-2-(chloromethyl)-1-(2-methylpropyl)benzimidazole
CID 65345262

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]benzimidazole?
The IUPAC name of 6-bromo-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]benzimidazole (CID 65344877) is 6-bromo-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]benzimidazole.
What is the SMILES notation for 6-bromo-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]benzimidazole?
The canonical SMILES for 6-bromo-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]benzimidazole is CCN1CCCC1Cn1c(CCCl)nc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]benzimidazole?
The InChIKey is SMDNXRRJITUMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClN3/c1-2-20-9-3-4-13(20)11-21-15-10-12(17)5-6-14(15)19-16(21)7-8-18/h5-6,10,13H,2-4,7-9,11H2,1H3.
What are the key properties of 6-bromo-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]benzimidazole?
6-bromo-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]benzimidazole has a molecular weight of 370.72 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]benzimidazole is sourced from PubChem (CID 65344877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).