6-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole

C14H18Cl2N2 — CID 115471186

IUPAC6-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole
SMILESCCC(C)C(C)n1c(CCl)nc2ccc(Cl)cc21
InChIInChI=1S/C14H18Cl2N2/c1-4-9(2)10(3)18-13-7-11(16)5-6-12(13)17-14(18)8-15/h5-7,9-10H,4,8H2,1-3H3
InChIKeyBAVDOYGASPCWTK-UHFFFAOYSA-N
MW285.22 g/mol
LogP5.04
Rot. Bonds4

About 6-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole

6-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole (PubChem CID 115471186) has the molecular formula C14H18Cl2N2 and a molecular weight of 285.22 g/mol. Its IUPAC name is 6-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole.

Molecular Properties

Compound Name6-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole
PubChem CID115471186
Molecular FormulaC14H18Cl2N2
Molecular Weight285.22 g/mol
Exact Mass284.08
IUPAC Name6-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole
SMILESCCC(C)C(C)n1c(CCl)nc2ccc(Cl)cc21
InChIInChI=1S/C14H18Cl2N2/c1-4-9(2)10(3)18-13-7-11(16)5-6-12(13)17-14(18)8-15/h5-7,9-10H,4,8H2,1-3H3
InChIKeyBAVDOYGASPCWTK-UHFFFAOYSA-N
XLogP5.04
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.22
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-(chloromethyl)-1-(3-ethylpentan-2-yl)benzimidazole
CID 113316375
6-chloro-2-(chloromethyl)-1-(1-methoxybutan-2-yl)benzimidazole
CID 113316386
6-chloro-2-(chloromethyl)-1-hexan-3-ylbenzimidazole
CID 113316350
2-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 82950661
7-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole
CID 63545399
2-[(6-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]butan-1-amine
CID 115473141
6-chloro-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole
CID 115471272
6-chloro-2-(chloromethyl)-1-(2-methylpropyl)benzimidazole
CID 115470827
2-[1-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,3-oxazole
CID 106389175
6-chloro-2-(2-chloroethyl)-1-(1-ethoxypropan-2-yl)benzimidazole
CID 115471350
(6-chloro-1-propan-2-ylbenzimidazol-2-yl)methanamine;dihydrochloride
CID 112758022
6-chloro-2-(2-chloroethyl)-1-(4-methylpentan-2-yl)benzimidazole
CID 113316284

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole?
The IUPAC name of 6-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole (CID 115471186) is 6-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole.
What is the SMILES notation for 6-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole?
The canonical SMILES for 6-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole is CCC(C)C(C)n1c(CCl)nc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole?
The InChIKey is BAVDOYGASPCWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2/c1-4-9(2)10(3)18-13-7-11(16)5-6-12(13)17-14(18)8-15/h5-7,9-10H,4,8H2,1-3H3.
What are the key properties of 6-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole?
6-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole has a molecular weight of 285.22 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole is sourced from PubChem (CID 115471186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).