2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole

C15H21ClN2O — CID 106005117

IUPAC2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole
SMILESCC(C)OCCCCn1c(CCl)nc2ccccc21
InChIInChI=1S/C15H21ClN2O/c1-12(2)19-10-6-5-9-18-14-8-4-3-7-13(14)17-15(18)11-16/h3-4,7-8,12H,5-6,9-11H2,1-2H3
InChIKeyJUQCGQFCBGJOJA-UHFFFAOYSA-N
MW280.80 g/mol
LogP3.98
Rot. Bonds7

About 2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole

2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole (PubChem CID 106005117) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole
PubChem CID106005117
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole
SMILESCC(C)OCCCCn1c(CCl)nc2ccccc21
InChIInChI=1S/C15H21ClN2O/c1-12(2)19-10-6-5-9-18-14-8-4-3-7-13(14)17-15(18)11-16/h3-4,7-8,12H,5-6,9-11H2,1-2H3
InChIKeyJUQCGQFCBGJOJA-UHFFFAOYSA-N
XLogP3.98
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(chloromethyl)benzimidazol-1-yl]butyl acetate
CID 23551461
2-ethyl-1-(2-propan-2-yloxyethyl)benzimidazole
CID 115571125
2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole-4-carbonitrile
CID 106005131
6-chloro-2-(chloromethyl)-5-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole
CID 106005099
2-(chloromethyl)-5-methoxy-3-(4-propan-2-yloxybutyl)imidazo[4,5-b]pyridine
CID 106005161
2-[1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]ethanamine
CID 63636171
N-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-N-propan-2-ylpropan-2-amine
CID 29075823
3-[2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 29075881
2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole
CID 55135180
2-(chloromethyl)-1-(3-phenylbutyl)benzimidazole
CID 63547545
ethyl 4-[2-(chloromethyl)benzimidazol-1-yl]butanoate;hydrochloride
CID 162330589
2-(chloromethyl)-1-[2-(2,2-difluoroethoxy)ethyl]benzimidazole
CID 114128388

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole (CID 106005117) is 2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole is CC(C)OCCCCn1c(CCl)nc2ccccc21.
What is the InChIKey of 2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole?
The InChIKey is JUQCGQFCBGJOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-12(2)19-10-6-5-9-18-14-8-4-3-7-13(14)17-15(18)11-16/h3-4,7-8,12H,5-6,9-11H2,1-2H3.
What are the key properties of 2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole?
2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole has a molecular weight of 280.80 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole is sourced from PubChem (CID 106005117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).