4-chloro-2-(2-chloroethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole

C17H24Cl2N2 — CID 102906979

IUPAC4-chloro-2-(2-chloroethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
SMILESCC(C)C(Cn1c(CCCl)nc2c(Cl)cccc21)C(C)C
InChIInChI=1S/C17H24Cl2N2/c1-11(2)13(12(3)4)10-21-15-7-5-6-14(19)17(15)20-16(21)8-9-18/h5-7,11-13H,8-10H2,1-4H3
InChIKeySGCLGKQLTDLFCE-UHFFFAOYSA-N
MW327.30 g/mol
LogP5.40
Rot. Bonds6

About 4-chloro-2-(2-chloroethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole

4-chloro-2-(2-chloroethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole (PubChem CID 102906979) has the molecular formula C17H24Cl2N2 and a molecular weight of 327.30 g/mol. Its IUPAC name is 4-chloro-2-(2-chloroethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(2-chloroethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
PubChem CID102906979
Molecular FormulaC17H24Cl2N2
Molecular Weight327.30 g/mol
Exact Mass326.13
IUPAC Name4-chloro-2-(2-chloroethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
SMILESCC(C)C(Cn1c(CCCl)nc2c(Cl)cccc21)C(C)C
InChIInChI=1S/C17H24Cl2N2/c1-11(2)13(12(3)4)10-21-15-7-5-6-14(19)17(15)20-16(21)8-9-18/h5-7,11-13H,8-10H2,1-4H3
InChIKeySGCLGKQLTDLFCE-UHFFFAOYSA-N
XLogP5.40
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.30
LogP ≤ 55.40
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

4-chloro-2-(2-chloroethyl)-1-(2-ethylhexyl)benzimidazole
CID 107817172
4-chloro-2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)benzimidazole
CID 104838671
4-chloro-2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]benzimidazole
CID 104837980
4-chloro-2-(2-chloroethyl)-1-(2-phenylethyl)benzimidazole
CID 104837381
4-chloro-2-(2-chloroethyl)-1-[(2,2-dimethylcyclopropyl)methyl]benzimidazole
CID 114109116
4-chloro-2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole
CID 104838360
4-chloro-2-(2-chloroethyl)-1-(1-methoxy-3-methylbutan-2-yl)benzimidazole
CID 104838313
4-chloro-2-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
CID 104838123
2-(2-chloroethyl)-6-methyl-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906987
4-chloro-2-(2-chloroethyl)-1-(cyclohexylmethyl)benzimidazole
CID 104837648
4-chloro-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole
CID 113459144
2-(chloromethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole-4-carbonitrile
CID 102906962

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-chloroethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole?
The IUPAC name of 4-chloro-2-(2-chloroethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole (CID 102906979) is 4-chloro-2-(2-chloroethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole.
What is the SMILES notation for 4-chloro-2-(2-chloroethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole?
The canonical SMILES for 4-chloro-2-(2-chloroethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole is CC(C)C(Cn1c(CCCl)nc2c(Cl)cccc21)C(C)C.
What is the InChIKey of 4-chloro-2-(2-chloroethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole?
The InChIKey is SGCLGKQLTDLFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2N2/c1-11(2)13(12(3)4)10-21-15-7-5-6-14(19)17(15)20-16(21)8-9-18/h5-7,11-13H,8-10H2,1-4H3.
What are the key properties of 4-chloro-2-(2-chloroethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole?
4-chloro-2-(2-chloroethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole has a molecular weight of 327.30 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-chloroethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole is sourced from PubChem (CID 102906979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).