2-(2-chloroethyl)-7-methyl-1-propylbenzimidazole

C13H17ClN2 — CID 115552731

IUPAC2-(2-chloroethyl)-7-methyl-1-propylbenzimidazole
SMILESCCCn1c(CCCl)nc2cccc(C)c21
InChIInChI=1S/C13H17ClN2/c1-3-9-16-12(7-8-14)15-11-6-4-5-10(2)13(11)16/h4-6H,3,7-9H2,1-2H3
InChIKeyYGYQKEDEYLMLGR-UHFFFAOYSA-N
MW236.75 g/mol
LogP3.54
Rot. Bonds4

About 2-(2-chloroethyl)-7-methyl-1-propylbenzimidazole

2-(2-chloroethyl)-7-methyl-1-propylbenzimidazole (PubChem CID 115552731) has the molecular formula C13H17ClN2 and a molecular weight of 236.75 g/mol. Its IUPAC name is 2-(2-chloroethyl)-7-methyl-1-propylbenzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-7-methyl-1-propylbenzimidazole
PubChem CID115552731
Molecular FormulaC13H17ClN2
Molecular Weight236.75 g/mol
Exact Mass236.11
IUPAC Name2-(2-chloroethyl)-7-methyl-1-propylbenzimidazole
SMILESCCCn1c(CCCl)nc2cccc(C)c21
InChIInChI=1S/C13H17ClN2/c1-3-9-16-12(7-8-14)15-11-6-4-5-10(2)13(11)16/h4-6H,3,7-9H2,1-2H3
InChIKeyYGYQKEDEYLMLGR-UHFFFAOYSA-N
XLogP3.54
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.75
LogP ≤ 53.54
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)-7-methyl-1-(2-methylsulfanylethyl)benzimidazole
CID 115553530
2-(2-chloroethyl)-1-(3-ethoxypropyl)-7-methylbenzimidazole
CID 115552740
2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-7-methylbenzimidazole
CID 114248532
3-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 115552736
1-benzyl-2-(2-chloroethyl)-7-methylbenzimidazole
CID 115552681
2-(2-chloroethyl)-7-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 115553488
2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)-7-methylbenzimidazole
CID 115553110
4-[2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole
CID 106036973
2-(2-chloroethyl)-7-methyl-1-[(4-methylcyclohexyl)methyl]benzimidazole
CID 115553467
2-(2-chloroethyl)-1-(furan-2-ylmethyl)-7-methylbenzimidazole
CID 115552693
2-(2-chloroethyl)-7-methyl-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole
CID 115553484
2-(2-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole
CID 115553408

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-7-methyl-1-propylbenzimidazole?
The IUPAC name of 2-(2-chloroethyl)-7-methyl-1-propylbenzimidazole (CID 115552731) is 2-(2-chloroethyl)-7-methyl-1-propylbenzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-7-methyl-1-propylbenzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-7-methyl-1-propylbenzimidazole is CCCn1c(CCCl)nc2cccc(C)c21.
What is the InChIKey of 2-(2-chloroethyl)-7-methyl-1-propylbenzimidazole?
The InChIKey is YGYQKEDEYLMLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2/c1-3-9-16-12(7-8-14)15-11-6-4-5-10(2)13(11)16/h4-6H,3,7-9H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-7-methyl-1-propylbenzimidazole?
2-(2-chloroethyl)-7-methyl-1-propylbenzimidazole has a molecular weight of 236.75 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-7-methyl-1-propylbenzimidazole is sourced from PubChem (CID 115552731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).