1-(4-chlorobutyl)-4,5-dimethylimidazole

C9H15ClN2 — CID 62349846

IUPAC1-(4-chlorobutyl)-4,5-dimethylimidazole
SMILESCc1ncn(CCCCCl)c1C
InChIInChI=1S/C9H15ClN2/c1-8-9(2)12(7-11-8)6-4-3-5-10/h7H,3-6H2,1-2H3
InChIKeyNETHJOQLILLGAW-UHFFFAOYSA-N
MW186.69 g/mol
LogP2.52
Rot. Bonds4

About 1-(4-chlorobutyl)-4,5-dimethylimidazole

1-(4-chlorobutyl)-4,5-dimethylimidazole (PubChem CID 62349846) has the molecular formula C9H15ClN2 and a molecular weight of 186.69 g/mol. Its IUPAC name is 1-(4-chlorobutyl)-4,5-dimethylimidazole.

Molecular Properties

Compound Name1-(4-chlorobutyl)-4,5-dimethylimidazole
PubChem CID62349846
Molecular FormulaC9H15ClN2
Molecular Weight186.69 g/mol
Exact Mass186.09
IUPAC Name1-(4-chlorobutyl)-4,5-dimethylimidazole
SMILESCc1ncn(CCCCCl)c1C
InChIInChI=1S/C9H15ClN2/c1-8-9(2)12(7-11-8)6-4-3-5-10/h7H,3-6H2,1-2H3
InChIKeyNETHJOQLILLGAW-UHFFFAOYSA-N
XLogP2.52
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.69
LogP ≤ 52.52
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'}

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Related Compounds

1-(5-chloropentyl)-4,5-dimethylimidazole
CID 62349844
1-decyl-4,5-dimethylimidazole
CID 116621792
1-butyl-4,5-dimethylimidazole
CID 18671206
1-(3-bromopropyl)-4,5-dimethylimidazole
CID 62352321
4-(4,5-dimethylimidazol-1-yl)butanenitrile
CID 62350743
4-(4,5-dimethylimidazol-1-yl)-N-ethylbutan-1-amine
CID 62442961
6-(4,5-dimethylimidazol-1-yl)-N-methylhexan-2-amine
CID 62350906
3-(4,5-dimethylimidazol-1-yl)-N-ethylpropan-1-amine
CID 62351281
6-(4,5-dimethylimidazol-1-yl)-2,2-dimethylhexan-1-amine
CID 106708391
2-(4,5-dimethylimidazol-1-yl)ethanamine;dihydrochloride
CID 75531085
4-(4,5-dimethylimidazol-1-yl)butanehydrazide
CID 63577264
3-(4,5-dimethylimidazol-1-yl)propanenitrile
CID 62350561

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutyl)-4,5-dimethylimidazole?
The IUPAC name of 1-(4-chlorobutyl)-4,5-dimethylimidazole (CID 62349846) is 1-(4-chlorobutyl)-4,5-dimethylimidazole.
What is the SMILES notation for 1-(4-chlorobutyl)-4,5-dimethylimidazole?
The canonical SMILES for 1-(4-chlorobutyl)-4,5-dimethylimidazole is Cc1ncn(CCCCCl)c1C.
What is the InChIKey of 1-(4-chlorobutyl)-4,5-dimethylimidazole?
The InChIKey is NETHJOQLILLGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2/c1-8-9(2)12(7-11-8)6-4-3-5-10/h7H,3-6H2,1-2H3.
What are the key properties of 1-(4-chlorobutyl)-4,5-dimethylimidazole?
1-(4-chlorobutyl)-4,5-dimethylimidazole has a molecular weight of 186.69 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutyl)-4,5-dimethylimidazole is sourced from PubChem (CID 62349846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).