1-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethylbenzimidazole

C19H20BrClN2O — CID 21188832

IUPAC1-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethylbenzimidazole
SMILESCc1cc2nc(COc3ccc(Cl)cc3)n(CCCBr)c2cc1C
InChIInChI=1S/C19H20BrClN2O/c1-13-10-17-18(11-14(13)2)23(9-3-8-20)19(22-17)12-24-16-6-4-15(21)5-7-16/h4-7,10-11H,3,8-9,12H2,1-2H3
InChIKeyFTARUZICTYBUKL-UHFFFAOYSA-N
MW407.74 g/mol
LogP5.67
Rot. Bonds6

About 1-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethylbenzimidazole

1-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethylbenzimidazole (PubChem CID 21188832) has the molecular formula C19H20BrClN2O and a molecular weight of 407.74 g/mol. Its IUPAC name is 1-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethylbenzimidazole.

Molecular Properties

Compound Name1-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethylbenzimidazole
PubChem CID21188832
Molecular FormulaC19H20BrClN2O
Molecular Weight407.74 g/mol
Exact Mass406.04
IUPAC Name1-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethylbenzimidazole
SMILESCc1cc2nc(COc3ccc(Cl)cc3)n(CCCBr)c2cc1C
InChIInChI=1S/C19H20BrClN2O/c1-13-10-17-18(11-14(13)2)23(9-3-8-20)19(22-17)12-24-16-6-4-15(21)5-7-16/h4-7,10-11H,3,8-9,12H2,1-2H3
InChIKeyFTARUZICTYBUKL-UHFFFAOYSA-N
XLogP5.67
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.74
LogP ≤ 55.67
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

3-[2-[(4-chlorophenoxy)methyl]-5,6-dimethylbenzimidazol-1-yl]propan-1-ol
CID 21188655
1-(3-bromopropyl)-5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazole
CID 21188782
3-[5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 46309007
2-[(4-chlorophenoxy)methyl]-1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole
CID 16997111
N-butyl-N-[3-[5-chloro-2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]propyl]butan-1-amine
CID 46309703
2-[5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]ethanol
CID 46308197
1-[3-(4-chlorophenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole
CID 16997763
1-[3-[5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]-N,N-dimethylpiperidin-4-amine
CID 21188553
2-[(4-chlorophenoxy)methyl]-1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazole
CID 16997079
2-[2-[(3-methoxyphenoxy)methyl]-5,6-dimethylbenzimidazol-1-yl]ethanol
CID 82149347
1-[4-(4-chlorophenoxy)butyl]-2-[(4-propan-2-ylphenoxy)methyl]benzimidazole
CID 16998683
2-[(4-chlorophenoxy)methyl]-1-[2-(3-methylphenoxy)ethyl]benzimidazole
CID 16997088

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethylbenzimidazole?
The IUPAC name of 1-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethylbenzimidazole (CID 21188832) is 1-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethylbenzimidazole.
What is the SMILES notation for 1-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethylbenzimidazole?
The canonical SMILES for 1-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethylbenzimidazole is Cc1cc2nc(COc3ccc(Cl)cc3)n(CCCBr)c2cc1C.
What is the InChIKey of 1-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethylbenzimidazole?
The InChIKey is FTARUZICTYBUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClN2O/c1-13-10-17-18(11-14(13)2)23(9-3-8-20)19(22-17)12-24-16-6-4-15(21)5-7-16/h4-7,10-11H,3,8-9,12H2,1-2H3.
What are the key properties of 1-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethylbenzimidazole?
1-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethylbenzimidazole has a molecular weight of 407.74 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethylbenzimidazole is sourced from PubChem (CID 21188832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).