1-[[1-(bromomethyl)cycloheptyl]methyl]-5,6-dimethylbenzimidazole

C18H25BrN2 — CID 65010583

IUPAC1-[[1-(bromomethyl)cycloheptyl]methyl]-5,6-dimethylbenzimidazole
SMILESCc1cc2ncn(CC3(CBr)CCCCCC3)c2cc1C
InChIInChI=1S/C18H25BrN2/c1-14-9-16-17(10-15(14)2)21(13-20-16)12-18(11-19)7-5-3-4-6-8-18/h9-10,13H,3-8,11-12H2,1-2H3
InChIKeyPKXNDRCQZSXZTE-UHFFFAOYSA-N
MW349.32 g/mol
LogP5.39
Rot. Bonds3

About 1-[[1-(bromomethyl)cycloheptyl]methyl]-5,6-dimethylbenzimidazole

1-[[1-(bromomethyl)cycloheptyl]methyl]-5,6-dimethylbenzimidazole (PubChem CID 65010583) has the molecular formula C18H25BrN2 and a molecular weight of 349.32 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cycloheptyl]methyl]-5,6-dimethylbenzimidazole.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cycloheptyl]methyl]-5,6-dimethylbenzimidazole
PubChem CID65010583
Molecular FormulaC18H25BrN2
Molecular Weight349.32 g/mol
Exact Mass348.12
IUPAC Name1-[[1-(bromomethyl)cycloheptyl]methyl]-5,6-dimethylbenzimidazole
SMILESCc1cc2ncn(CC3(CBr)CCCCCC3)c2cc1C
InChIInChI=1S/C18H25BrN2/c1-14-9-16-17(10-15(14)2)21(13-20-16)12-18(11-19)7-5-3-4-6-8-18/h9-10,13H,3-8,11-12H2,1-2H3
InChIKeyPKXNDRCQZSXZTE-UHFFFAOYSA-N
XLogP5.39
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.32
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[[1-(bromomethyl)cycloheptyl]methyl]-5,6-dimethylbenzimidazole?
The IUPAC name of 1-[[1-(bromomethyl)cycloheptyl]methyl]-5,6-dimethylbenzimidazole (CID 65010583) is 1-[[1-(bromomethyl)cycloheptyl]methyl]-5,6-dimethylbenzimidazole.
What is the SMILES notation for 1-[[1-(bromomethyl)cycloheptyl]methyl]-5,6-dimethylbenzimidazole?
The canonical SMILES for 1-[[1-(bromomethyl)cycloheptyl]methyl]-5,6-dimethylbenzimidazole is Cc1cc2ncn(CC3(CBr)CCCCCC3)c2cc1C.
What is the InChIKey of 1-[[1-(bromomethyl)cycloheptyl]methyl]-5,6-dimethylbenzimidazole?
The InChIKey is PKXNDRCQZSXZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2/c1-14-9-16-17(10-15(14)2)21(13-20-16)12-18(11-19)7-5-3-4-6-8-18/h9-10,13H,3-8,11-12H2,1-2H3.
What are the key properties of 1-[[1-(bromomethyl)cycloheptyl]methyl]-5,6-dimethylbenzimidazole?
1-[[1-(bromomethyl)cycloheptyl]methyl]-5,6-dimethylbenzimidazole has a molecular weight of 349.32 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cycloheptyl]methyl]-5,6-dimethylbenzimidazole is sourced from PubChem (CID 65010583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).