2-[1-(3-bromo-4-methoxyphenyl)ethyl]-1H-benzimidazole

C16H15BrN2O — CID 89433823

IUPAC2-[1-(3-bromo-4-methoxyphenyl)ethyl]-1H-benzimidazole
SMILESCOc1ccc(C(C)c2nc3ccccc3[nH]2)cc1Br
InChIInChI=1S/C16H15BrN2O/c1-10(11-7-8-15(20-2)12(17)9-11)16-18-13-5-3-4-6-14(13)19-16/h3-10H,1-2H3,(H,18,19)
InChIKeyOUZABMSUBQRGBC-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.49
Rot. Bonds3

About 2-[1-(3-bromo-4-methoxyphenyl)ethyl]-1H-benzimidazole

2-[1-(3-bromo-4-methoxyphenyl)ethyl]-1H-benzimidazole (PubChem CID 89433823) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-[1-(3-bromo-4-methoxyphenyl)ethyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[1-(3-bromo-4-methoxyphenyl)ethyl]-1H-benzimidazole
PubChem CID89433823
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name2-[1-(3-bromo-4-methoxyphenyl)ethyl]-1H-benzimidazole
SMILESCOc1ccc(C(C)c2nc3ccccc3[nH]2)cc1Br
InChIInChI=1S/C16H15BrN2O/c1-10(11-7-8-15(20-2)12(17)9-11)16-18-13-5-3-4-6-14(13)19-16/h3-10H,1-2H3,(H,18,19)
InChIKeyOUZABMSUBQRGBC-UHFFFAOYSA-N
XLogP4.49
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-4-methoxyphenyl)ethyl]-1H-benzimidazole?
The IUPAC name of 2-[1-(3-bromo-4-methoxyphenyl)ethyl]-1H-benzimidazole (CID 89433823) is 2-[1-(3-bromo-4-methoxyphenyl)ethyl]-1H-benzimidazole.
What is the SMILES notation for 2-[1-(3-bromo-4-methoxyphenyl)ethyl]-1H-benzimidazole?
The canonical SMILES for 2-[1-(3-bromo-4-methoxyphenyl)ethyl]-1H-benzimidazole is COc1ccc(C(C)c2nc3ccccc3[nH]2)cc1Br.
What is the InChIKey of 2-[1-(3-bromo-4-methoxyphenyl)ethyl]-1H-benzimidazole?
The InChIKey is OUZABMSUBQRGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-10(11-7-8-15(20-2)12(17)9-11)16-18-13-5-3-4-6-14(13)19-16/h3-10H,1-2H3,(H,18,19).
What are the key properties of 2-[1-(3-bromo-4-methoxyphenyl)ethyl]-1H-benzimidazole?
2-[1-(3-bromo-4-methoxyphenyl)ethyl]-1H-benzimidazole has a molecular weight of 331.21 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-4-methoxyphenyl)ethyl]-1H-benzimidazole is sourced from PubChem (CID 89433823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).