2-(4-chlorobutyl)-1-methylbenzimidazole

C12H15ClN2 — CID 43142612

IUPAC2-(4-chlorobutyl)-1-methylbenzimidazole
SMILESCn1c(CCCCCl)nc2ccccc21
InChIInChI=1S/C12H15ClN2/c1-15-11-7-3-2-6-10(11)14-12(15)8-4-5-9-13/h2-3,6-7H,4-5,8-9H2,1H3
InChIKeyPEPULIFOOKEVIX-UHFFFAOYSA-N
MW222.72 g/mol
LogP3.13
Rot. Bonds4

About 2-(4-chlorobutyl)-1-methylbenzimidazole

2-(4-chlorobutyl)-1-methylbenzimidazole (PubChem CID 43142612) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is 2-(4-chlorobutyl)-1-methylbenzimidazole.

Molecular Properties

Compound Name2-(4-chlorobutyl)-1-methylbenzimidazole
PubChem CID43142612
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name2-(4-chlorobutyl)-1-methylbenzimidazole
SMILESCn1c(CCCCCl)nc2ccccc21
InChIInChI=1S/C12H15ClN2/c1-15-11-7-3-2-6-10(11)14-12(15)8-4-5-9-13/h2-3,6-7H,4-5,8-9H2,1H3
InChIKeyPEPULIFOOKEVIX-UHFFFAOYSA-N
XLogP3.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-(4-chlorobutyl)-1-methylbenzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-2-[4-(1-methylbenzimidazol-2-yl)butyl]benzimidazole
CID 171320881
3-(1-methylbenzimidazol-2-yl)propan-1-ol
CID 4585215
2-(4-chlorobutyl)-3-methylimidazo[4,5-b]pyridine
CID 63757289
N-[3-(1-methylbenzimidazol-2-yl)propyl]pyrimidin-2-amine
CID 71983544
2-(1-methylbenzimidazol-2-yl)ethanamine;dihydrochloride
CID 45075160
4-(1-methylbenzimidazol-2-yl)butanoic acid;hydrochloride
CID 71828515
4-(1-methylbenzimidazol-2-yl)-N-(2-methylpropyl)butan-1-amine
CID 79750722
N-(4-chlorobutyl)-1-methylbenzimidazol-2-amine
CID 106845045
2-[3-(4-methoxyphenyl)propyl]-1-methylbenzimidazole
CID 11737586
2-(4-chlorobut-2-ynyl)-1-methylbenzimidazole
CID 79754296
2-(iodomethyl)-1-methylbenzimidazole
CID 20803299
4-[3-(1-methylbenzimidazol-2-yl)propylamino]butan-1-ol
CID 83962016

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutyl)-1-methylbenzimidazole?
The IUPAC name of 2-(4-chlorobutyl)-1-methylbenzimidazole (CID 43142612) is 2-(4-chlorobutyl)-1-methylbenzimidazole.
What is the SMILES notation for 2-(4-chlorobutyl)-1-methylbenzimidazole?
The canonical SMILES for 2-(4-chlorobutyl)-1-methylbenzimidazole is Cn1c(CCCCCl)nc2ccccc21.
What is the InChIKey of 2-(4-chlorobutyl)-1-methylbenzimidazole?
The InChIKey is PEPULIFOOKEVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2/c1-15-11-7-3-2-6-10(11)14-12(15)8-4-5-9-13/h2-3,6-7H,4-5,8-9H2,1H3.
What are the key properties of 2-(4-chlorobutyl)-1-methylbenzimidazole?
2-(4-chlorobutyl)-1-methylbenzimidazole has a molecular weight of 222.72 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutyl)-1-methylbenzimidazole is sourced from PubChem (CID 43142612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).