2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)benzimidazole

C16H23ClN2 — CID 63838567

IUPAC2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)benzimidazole
SMILESCCC(CC)C(C)n1c(CCCl)nc2ccccc21
InChIInChI=1S/C16H23ClN2/c1-4-13(5-2)12(3)19-15-9-7-6-8-14(15)18-16(19)10-11-17/h6-9,12-13H,4-5,10-11H2,1-3H3
InChIKeyWDOVRJPHOQRJKK-UHFFFAOYSA-N
MW278.83 g/mol
LogP4.81
Rot. Bonds6

About 2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)benzimidazole

2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)benzimidazole (PubChem CID 63838567) has the molecular formula C16H23ClN2 and a molecular weight of 278.83 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)benzimidazole
PubChem CID63838567
Molecular FormulaC16H23ClN2
Molecular Weight278.83 g/mol
Exact Mass278.15
IUPAC Name2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)benzimidazole
SMILESCCC(CC)C(C)n1c(CCCl)nc2ccccc21
InChIInChI=1S/C16H23ClN2/c1-4-13(5-2)12(3)19-15-9-7-6-8-14(15)18-16(19)10-11-17/h6-9,12-13H,4-5,10-11H2,1-3H3
InChIKeyWDOVRJPHOQRJKK-UHFFFAOYSA-N
XLogP4.81
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.83
LogP ≤ 54.81
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

2-(2-chloroethyl)-1-(1-phenylethyl)benzimidazole
CID 43666303
2-(2-chloroethyl)-1-(1-pyridin-4-ylethyl)benzimidazole
CID 43667584
2-(2-chloroethyl)-1-(4-methylsulfanylbutan-2-yl)benzimidazole
CID 113477871
2-[2-(2-chloroethyl)benzimidazol-1-yl]-N-ethyl-N-methylpropanamide
CID 103112366
5-bromo-2-(2-chloroethyl)-1-(3-methylpentan-2-yl)benzimidazole
CID 63545579
2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)-6,7-difluorobenzimidazole
CID 63836263
2-(chloromethyl)-1-(2-methylpentan-3-yl)benzimidazole
CID 55031992
2-[1-[(2R)-butan-2-yl]benzimidazol-2-yl]ethanamine
CID 51970586
5-chloro-2-(2-chloroethyl)-1-(3-methylbutan-2-yl)benzimidazole
CID 43666604
6-chloro-2-(chloromethyl)-1-(3-ethylpentan-2-yl)benzimidazole
CID 113316375
2-(2-chloroethyl)-1-[1-(oxolan-2-yl)ethyl]benzimidazole
CID 43667620
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2-chloroethyl)benzimidazole
CID 43666180

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)benzimidazole (CID 63838567) is 2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)benzimidazole is CCC(CC)C(C)n1c(CCCl)nc2ccccc21.
What is the InChIKey of 2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)benzimidazole?
The InChIKey is WDOVRJPHOQRJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2/c1-4-13(5-2)12(3)19-15-9-7-6-8-14(15)18-16(19)10-11-17/h6-9,12-13H,4-5,10-11H2,1-3H3.
What are the key properties of 2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)benzimidazole?
2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)benzimidazole has a molecular weight of 278.83 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)benzimidazole is sourced from PubChem (CID 63838567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).