2-(2-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole

C14H19ClN2O — CID 115552669

IUPAC2-(2-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole
SMILESCOCC(C)n1c(CCCl)nc2cccc(C)c21
InChIInChI=1S/C14H19ClN2O/c1-10-5-4-6-12-14(10)17(11(2)9-18-3)13(16-12)7-8-15/h4-6,11H,7-9H2,1-3H3
InChIKeyKQRUPDWKCSFYBI-UHFFFAOYSA-N
MW266.77 g/mol
LogP3.33
Rot. Bonds5

About 2-(2-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole

2-(2-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole (PubChem CID 115552669) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole
PubChem CID115552669
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name2-(2-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole
SMILESCOCC(C)n1c(CCCl)nc2cccc(C)c21
InChIInChI=1S/C14H19ClN2O/c1-10-5-4-6-12-14(10)17(11(2)9-18-3)13(16-12)7-8-15/h4-6,11H,7-9H2,1-3H3
InChIKeyKQRUPDWKCSFYBI-UHFFFAOYSA-N
XLogP3.33
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 53.33
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

2-(2-chloroethyl)-1-hexan-2-yl-7-methylbenzimidazole
CID 115553382
2-(2-chloroethyl)-7-methyl-1-(4-methylhexan-2-yl)benzimidazole
CID 115553640
methyl 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate
CID 115553192
2-(1-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole
CID 113334002
2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-ethyl-N-methylpropanamide
CID 103112311
2-(chloromethyl)-7-methyl-1-propan-2-ylbenzimidazole
CID 115552648
2-(2-chloroethyl)-7-methyl-1-propylbenzimidazole
CID 115552731
2-(chloromethyl)-6,7-difluoro-1-(1-methoxypropan-2-yl)benzimidazole
CID 62533238
1-benzyl-2-(2-chloroethyl)-7-methylbenzimidazole
CID 115552681
2-(2-chloroethyl)-1-(2,6-dibromophenyl)-7-methylbenzimidazole
CID 107601522
7-chloro-2-(2-chloroethyl)-1-(1-methylsulfonylpropan-2-yl)benzimidazole
CID 64643619
2-(2-chloroethyl)-1-(3-ethoxypropyl)-7-methylbenzimidazole
CID 115552740

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole?
The IUPAC name of 2-(2-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole (CID 115552669) is 2-(2-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole is COCC(C)n1c(CCCl)nc2cccc(C)c21.
What is the InChIKey of 2-(2-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole?
The InChIKey is KQRUPDWKCSFYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O/c1-10-5-4-6-12-14(10)17(11(2)9-18-3)13(16-12)7-8-15/h4-6,11H,7-9H2,1-3H3.
What are the key properties of 2-(2-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole?
2-(2-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole has a molecular weight of 266.77 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole is sourced from PubChem (CID 115552669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).