1-[[4-(bromomethyl)oxan-4-yl]methyl]-5,6-dimethylbenzimidazole

C16H21BrN2O — CID 65006822

IUPAC1-[[4-(bromomethyl)oxan-4-yl]methyl]-5,6-dimethylbenzimidazole
SMILESCc1cc2ncn(CC3(CBr)CCOCC3)c2cc1C
InChIInChI=1S/C16H21BrN2O/c1-12-7-14-15(8-13(12)2)19(11-18-14)10-16(9-17)3-5-20-6-4-16/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyFYUHQKBWYNMACB-UHFFFAOYSA-N
MW337.26 g/mol
LogP3.84
Rot. Bonds3

About 1-[[4-(bromomethyl)oxan-4-yl]methyl]-5,6-dimethylbenzimidazole

1-[[4-(bromomethyl)oxan-4-yl]methyl]-5,6-dimethylbenzimidazole (PubChem CID 65006822) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is 1-[[4-(bromomethyl)oxan-4-yl]methyl]-5,6-dimethylbenzimidazole.

Molecular Properties

Compound Name1-[[4-(bromomethyl)oxan-4-yl]methyl]-5,6-dimethylbenzimidazole
PubChem CID65006822
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name1-[[4-(bromomethyl)oxan-4-yl]methyl]-5,6-dimethylbenzimidazole
SMILESCc1cc2ncn(CC3(CBr)CCOCC3)c2cc1C
InChIInChI=1S/C16H21BrN2O/c1-12-7-14-15(8-13(12)2)19(11-18-14)10-16(9-17)3-5-20-6-4-16/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyFYUHQKBWYNMACB-UHFFFAOYSA-N
XLogP3.84
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 53.84
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 1-[[4-(bromomethyl)oxan-4-yl]methyl]-5,6-dimethylbenzimidazole?
The IUPAC name of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-5,6-dimethylbenzimidazole (CID 65006822) is 1-[[4-(bromomethyl)oxan-4-yl]methyl]-5,6-dimethylbenzimidazole.
What is the SMILES notation for 1-[[4-(bromomethyl)oxan-4-yl]methyl]-5,6-dimethylbenzimidazole?
The canonical SMILES for 1-[[4-(bromomethyl)oxan-4-yl]methyl]-5,6-dimethylbenzimidazole is Cc1cc2ncn(CC3(CBr)CCOCC3)c2cc1C.
What is the InChIKey of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-5,6-dimethylbenzimidazole?
The InChIKey is FYUHQKBWYNMACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-12-7-14-15(8-13(12)2)19(11-18-14)10-16(9-17)3-5-20-6-4-16/h7-8,11H,3-6,9-10H2,1-2H3.
What are the key properties of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-5,6-dimethylbenzimidazole?
1-[[4-(bromomethyl)oxan-4-yl]methyl]-5,6-dimethylbenzimidazole has a molecular weight of 337.26 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(bromomethyl)oxan-4-yl]methyl]-5,6-dimethylbenzimidazole is sourced from PubChem (CID 65006822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).