2-(2-chloroethyl)-7-methyl-1-(oxan-4-yl)benzimidazole

C15H19ClN2O — CID 113334033

IUPAC2-(2-chloroethyl)-7-methyl-1-(oxan-4-yl)benzimidazole
SMILESCc1cccc2nc(CCCl)n(C3CCOCC3)c12
InChIInChI=1S/C15H19ClN2O/c1-11-3-2-4-13-15(11)18(14(17-13)5-8-16)12-6-9-19-10-7-12/h2-4,12H,5-10H2,1H3
InChIKeySIVNGWQXFANCJO-UHFFFAOYSA-N
MW278.78 g/mol
LogP3.48
Rot. Bonds3

About 2-(2-chloroethyl)-7-methyl-1-(oxan-4-yl)benzimidazole

2-(2-chloroethyl)-7-methyl-1-(oxan-4-yl)benzimidazole (PubChem CID 113334033) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 2-(2-chloroethyl)-7-methyl-1-(oxan-4-yl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-7-methyl-1-(oxan-4-yl)benzimidazole
PubChem CID113334033
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name2-(2-chloroethyl)-7-methyl-1-(oxan-4-yl)benzimidazole
SMILESCc1cccc2nc(CCCl)n(C3CCOCC3)c12
InChIInChI=1S/C15H19ClN2O/c1-11-3-2-4-13-15(11)18(14(17-13)5-8-16)12-6-9-19-10-7-12/h2-4,12H,5-10H2,1H3
InChIKeySIVNGWQXFANCJO-UHFFFAOYSA-N
XLogP3.48
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 53.48
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

7-methyl-1-(oxan-4-yl)benzimidazol-2-amine
CID 113333969
2-(2-chloroethyl)-1-(1-ethylpiperidin-3-yl)-7-methylbenzimidazole
CID 115553168
1-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-7-methylbenzimidazole
CID 115553577
2-(2-chloroethyl)-6,7-difluoro-1-(oxolan-3-yl)benzimidazole
CID 80713679
2-(2-chloroethyl)-7-methyl-1-[(4-methylcyclohexyl)methyl]benzimidazole
CID 115553467
2-(2-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole
CID 80713208
2-(2-chloroethyl)-7-methyl-1-propylbenzimidazole
CID 115552731
7-chloro-2-(2-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole
CID 43667498
1-benzyl-2-(2-chloroethyl)-7-methylbenzimidazole
CID 115552681
2-(2-chloroethyl)-1-(2,6-dibromophenyl)-7-methylbenzimidazole
CID 107601522
3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide
CID 115553525
6-bromo-2-(2-chloroethyl)-3-(oxan-4-yl)imidazo[4,5-b]pyridine
CID 79302179

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-7-methyl-1-(oxan-4-yl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-7-methyl-1-(oxan-4-yl)benzimidazole (CID 113334033) is 2-(2-chloroethyl)-7-methyl-1-(oxan-4-yl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-7-methyl-1-(oxan-4-yl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-7-methyl-1-(oxan-4-yl)benzimidazole is Cc1cccc2nc(CCCl)n(C3CCOCC3)c12.
What is the InChIKey of 2-(2-chloroethyl)-7-methyl-1-(oxan-4-yl)benzimidazole?
The InChIKey is SIVNGWQXFANCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-11-3-2-4-13-15(11)18(14(17-13)5-8-16)12-6-9-19-10-7-12/h2-4,12H,5-10H2,1H3.
What are the key properties of 2-(2-chloroethyl)-7-methyl-1-(oxan-4-yl)benzimidazole?
2-(2-chloroethyl)-7-methyl-1-(oxan-4-yl)benzimidazole has a molecular weight of 278.78 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-7-methyl-1-(oxan-4-yl)benzimidazole is sourced from PubChem (CID 113334033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).