1-(5-bromo-1-ethylbenzimidazol-2-yl)cycloheptan-1-amine

C16H22BrN3 — CID 61290098

IUPAC1-(5-bromo-1-ethylbenzimidazol-2-yl)cycloheptan-1-amine
SMILESCCn1c(C2(N)CCCCCC2)nc2cc(Br)ccc21
InChIInChI=1S/C16H22BrN3/c1-2-20-14-8-7-12(17)11-13(14)19-15(20)16(18)9-5-3-4-6-10-16/h7-8,11H,2-6,9-10,18H2,1H3
InChIKeyGTQOENYKCGMIFG-UHFFFAOYSA-N
MW336.28 g/mol
LogP4.33
Rot. Bonds2

About 1-(5-bromo-1-ethylbenzimidazol-2-yl)cycloheptan-1-amine

1-(5-bromo-1-ethylbenzimidazol-2-yl)cycloheptan-1-amine (PubChem CID 61290098) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 1-(5-bromo-1-ethylbenzimidazol-2-yl)cycloheptan-1-amine.

Molecular Properties

Compound Name1-(5-bromo-1-ethylbenzimidazol-2-yl)cycloheptan-1-amine
PubChem CID61290098
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name1-(5-bromo-1-ethylbenzimidazol-2-yl)cycloheptan-1-amine
SMILESCCn1c(C2(N)CCCCCC2)nc2cc(Br)ccc21
InChIInChI=1S/C16H22BrN3/c1-2-20-14-8-7-12(17)11-13(14)19-15(20)16(18)9-5-3-4-6-10-16/h7-8,11H,2-6,9-10,18H2,1H3
InChIKeyGTQOENYKCGMIFG-UHFFFAOYSA-N
XLogP4.33
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1-ethylbenzimidazol-2-yl)cycloheptan-1-amine?
The IUPAC name of 1-(5-bromo-1-ethylbenzimidazol-2-yl)cycloheptan-1-amine (CID 61290098) is 1-(5-bromo-1-ethylbenzimidazol-2-yl)cycloheptan-1-amine.
What is the SMILES notation for 1-(5-bromo-1-ethylbenzimidazol-2-yl)cycloheptan-1-amine?
The canonical SMILES for 1-(5-bromo-1-ethylbenzimidazol-2-yl)cycloheptan-1-amine is CCn1c(C2(N)CCCCCC2)nc2cc(Br)ccc21.
What is the InChIKey of 1-(5-bromo-1-ethylbenzimidazol-2-yl)cycloheptan-1-amine?
The InChIKey is GTQOENYKCGMIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-2-20-14-8-7-12(17)11-13(14)19-15(20)16(18)9-5-3-4-6-10-16/h7-8,11H,2-6,9-10,18H2,1H3.
What are the key properties of 1-(5-bromo-1-ethylbenzimidazol-2-yl)cycloheptan-1-amine?
1-(5-bromo-1-ethylbenzimidazol-2-yl)cycloheptan-1-amine has a molecular weight of 336.28 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1-ethylbenzimidazol-2-yl)cycloheptan-1-amine is sourced from PubChem (CID 61290098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).