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

C14H19ClN2O — CID 113334002

IUPAC2-(1-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole
SMILESCOCC(C)n1c(C(C)Cl)nc2cccc(C)c21
InChIInChI=1S/C14H19ClN2O/c1-9-6-5-7-12-13(9)17(10(2)8-18-4)14(16-12)11(3)15/h5-7,10-11H,8H2,1-4H3
InChIKeyVSDCYCDHLFVBDG-UHFFFAOYSA-N
MW266.77 g/mol
LogP3.85
Rot. Bonds4

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

2-(1-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole (PubChem CID 113334002) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole
PubChem CID113334002
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name2-(1-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole
SMILESCOCC(C)n1c(C(C)Cl)nc2cccc(C)c21
InChIInChI=1S/C14H19ClN2O/c1-9-6-5-7-12-13(9)17(10(2)8-18-4)14(16-12)11(3)15/h5-7,10-11H,8H2,1-4H3
InChIKeyVSDCYCDHLFVBDG-UHFFFAOYSA-N
XLogP3.85
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 53.85
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-(1-methoxypropan-2-yl)-7-methylbenzimidazole
CID 115552669
2-(1-chloroethyl)-1-(3,4-dimethylphenyl)-7-methylbenzimidazole
CID 115552861
2-(1-chloroethyl)-1-(3-ethylpentan-3-yl)-7-methylbenzimidazole
CID 115553621
methyl 3-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate
CID 115553094
2-(1-chloroethyl)-7-methyl-1-(4-methylpentyl)benzimidazole
CID 115553453
2-(1-chloroethyl)-1-(3,5-dichlorophenyl)-7-methylbenzimidazole
CID 115552926
ethyl 2-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]acetate
CID 115553050
6-bromo-2-(1-chloroethyl)-3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridine
CID 79302301
2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole
CID 115553407
2-(1-chloroethyl)-7-methyl-1-(pyridin-3-ylmethyl)benzimidazole
CID 115552765
2-(1-chloroethyl)-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole
CID 106431900
2-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole
CID 115553218

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole (CID 113334002) is 2-(1-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole is COCC(C)n1c(C(C)Cl)nc2cccc(C)c21.
What is the InChIKey of 2-(1-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole?
The InChIKey is VSDCYCDHLFVBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O/c1-9-6-5-7-12-13(9)17(10(2)8-18-4)14(16-12)11(3)15/h5-7,10-11H,8H2,1-4H3.
What are the key properties of 2-(1-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole?
2-(1-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole has a molecular weight of 266.77 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole is sourced from PubChem (CID 113334002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).