2-[3,3-bis(chloromethyl)pentyl]-1-methylimidazole

C11H18Cl2N2 — CID 114532819

IUPAC2-[3,3-bis(chloromethyl)pentyl]-1-methylimidazole
SMILESCCC(CCl)(CCl)CCc1nccn1C
InChIInChI=1S/C11H18Cl2N2/c1-3-11(8-12,9-13)5-4-10-14-6-7-15(10)2/h6-7H,3-5,8-9H2,1-2H3
InChIKeyDFKDXEJPDVRWGN-UHFFFAOYSA-N
MW249.18 g/mol
LogP3.23
Rot. Bonds6

About 2-[3,3-bis(chloromethyl)pentyl]-1-methylimidazole

2-[3,3-bis(chloromethyl)pentyl]-1-methylimidazole (PubChem CID 114532819) has the molecular formula C11H18Cl2N2 and a molecular weight of 249.18 g/mol. Its IUPAC name is 2-[3,3-bis(chloromethyl)pentyl]-1-methylimidazole.

Molecular Properties

Compound Name2-[3,3-bis(chloromethyl)pentyl]-1-methylimidazole
PubChem CID114532819
Molecular FormulaC11H18Cl2N2
Molecular Weight249.18 g/mol
Exact Mass248.08
IUPAC Name2-[3,3-bis(chloromethyl)pentyl]-1-methylimidazole
SMILESCCC(CCl)(CCl)CCc1nccn1C
InChIInChI=1S/C11H18Cl2N2/c1-3-11(8-12,9-13)5-4-10-14-6-7-15(10)2/h6-7H,3-5,8-9H2,1-2H3
InChIKeyDFKDXEJPDVRWGN-UHFFFAOYSA-N
XLogP3.23
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.18
LogP ≤ 53.23
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-[3-(chloromethyl)-3-methylhexyl]-1-methylimidazole
CID 114532702
3-ethyl-1-(1-methylimidazol-2-yl)pentan-3-amine
CID 114529364
N-tert-butyl-2-ethyl-2-[2-(1-methylimidazol-2-yl)ethyl]hexan-1-amine
CID 114531445
2-methyl-1-(1-methylimidazol-2-yl)butan-2-amine
CID 79743993
azane;1-methyl-2-propylimidazole
CID 174525892
1-chloro-3-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]pentan-3-amine
CID 106167285
1-methyl-2-[3-(1-methylimidazol-2-yl)propyl]imidazole
CID 67392091
methanamine;1-methyl-2-propylimidazole
CID 164902083
3-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]pentan-3-amine
CID 106328740
2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]-1-methylimidazole
CID 114532828
1-methyl-2-nonylimidazole
CID 67393993
1-methyl-2-pentadecylimidazole
CID 68899434

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-bis(chloromethyl)pentyl]-1-methylimidazole?
The IUPAC name of 2-[3,3-bis(chloromethyl)pentyl]-1-methylimidazole (CID 114532819) is 2-[3,3-bis(chloromethyl)pentyl]-1-methylimidazole.
What is the SMILES notation for 2-[3,3-bis(chloromethyl)pentyl]-1-methylimidazole?
The canonical SMILES for 2-[3,3-bis(chloromethyl)pentyl]-1-methylimidazole is CCC(CCl)(CCl)CCc1nccn1C.
What is the InChIKey of 2-[3,3-bis(chloromethyl)pentyl]-1-methylimidazole?
The InChIKey is DFKDXEJPDVRWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18Cl2N2/c1-3-11(8-12,9-13)5-4-10-14-6-7-15(10)2/h6-7H,3-5,8-9H2,1-2H3.
What are the key properties of 2-[3,3-bis(chloromethyl)pentyl]-1-methylimidazole?
2-[3,3-bis(chloromethyl)pentyl]-1-methylimidazole has a molecular weight of 249.18 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-bis(chloromethyl)pentyl]-1-methylimidazole is sourced from PubChem (CID 114532819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).