4-(1-chloro-3-methylbutyl)-1-methylimidazole

C9H15ClN2 — CID 130509832

IUPAC4-(1-chloro-3-methylbutyl)-1-methylimidazole
SMILESCC(C)CC(Cl)c1cn(C)cn1
InChIInChI=1S/C9H15ClN2/c1-7(2)4-8(10)9-5-12(3)6-11-9/h5-8H,4H2,1-3H3
InChIKeyDUCILNIGHZAUDW-UHFFFAOYSA-N
MW186.69 g/mol
LogP2.75
Rot. Bonds3

About 4-(1-chloro-3-methylbutyl)-1-methylimidazole

4-(1-chloro-3-methylbutyl)-1-methylimidazole (PubChem CID 130509832) has the molecular formula C9H15ClN2 and a molecular weight of 186.69 g/mol. Its IUPAC name is 4-(1-chloro-3-methylbutyl)-1-methylimidazole.

Molecular Properties

Compound Name4-(1-chloro-3-methylbutyl)-1-methylimidazole
PubChem CID130509832
Molecular FormulaC9H15ClN2
Molecular Weight186.69 g/mol
Exact Mass186.09
IUPAC Name4-(1-chloro-3-methylbutyl)-1-methylimidazole
SMILESCC(C)CC(Cl)c1cn(C)cn1
InChIInChI=1S/C9H15ClN2/c1-7(2)4-8(10)9-5-12(3)6-11-9/h5-8H,4H2,1-3H3
InChIKeyDUCILNIGHZAUDW-UHFFFAOYSA-N
XLogP2.75
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.69
LogP ≤ 52.75
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-(1-chloropropyl)-1-methylimidazole
CID 130509834
(1S)-1-(1-methylimidazol-4-yl)ethanamine
CID 96637865
(1R)-1-(1-methylimidazol-4-yl)ethanamine;dihydrochloride
CID 162341661
1-(1-methylimidazol-4-yl)propane-1,2-diol
CID 130508965
1-(1-methylimidazol-4-yl)ethylhydrazine
CID 107978855
butane;4-butan-2-yl-1-methylimidazole;ethene;propane
CID 143683578
2-amino-1-(1-methylimidazol-4-yl)propan-1-ol
CID 130598579
2-chloro-N-ethyl-2-(1-methylimidazol-4-yl)acetamide
CID 130598772
4-chloro-1-(1-methylimidazol-4-yl)butane-1,2-diol
CID 171894848
(1-methylimidazol-4-yl)-(propan-2-ylamino)methanol
CID 129044247
1-(1-methylimidazol-4-yl)propylhydrazine
CID 107978847
N-ethyl-1-(1-methylimidazol-4-yl)propan-1-amine
CID 107973398

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloro-3-methylbutyl)-1-methylimidazole?
The IUPAC name of 4-(1-chloro-3-methylbutyl)-1-methylimidazole (CID 130509832) is 4-(1-chloro-3-methylbutyl)-1-methylimidazole.
What is the SMILES notation for 4-(1-chloro-3-methylbutyl)-1-methylimidazole?
The canonical SMILES for 4-(1-chloro-3-methylbutyl)-1-methylimidazole is CC(C)CC(Cl)c1cn(C)cn1.
What is the InChIKey of 4-(1-chloro-3-methylbutyl)-1-methylimidazole?
The InChIKey is DUCILNIGHZAUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2/c1-7(2)4-8(10)9-5-12(3)6-11-9/h5-8H,4H2,1-3H3.
What are the key properties of 4-(1-chloro-3-methylbutyl)-1-methylimidazole?
4-(1-chloro-3-methylbutyl)-1-methylimidazole has a molecular weight of 186.69 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloro-3-methylbutyl)-1-methylimidazole is sourced from PubChem (CID 130509832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).