2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]imidazole

C12H18N4 — CID 90983349

IUPAC2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]imidazole
SMILESCc1nccn1CCCCn1ccnc1C
InChIInChI=1S/C12H18N4/c1-11-13-5-9-15(11)7-3-4-8-16-10-6-14-12(16)2/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyVWSRHOIRMGHAPR-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.18
Rot. Bonds5

About 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]imidazole

2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]imidazole (PubChem CID 90983349) has the molecular formula C12H18N4 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]imidazole.

Molecular Properties

Compound Name2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]imidazole
PubChem CID90983349
Molecular FormulaC12H18N4
Molecular Weight218.30 g/mol
Exact Mass218.15
IUPAC Name2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]imidazole
SMILESCc1nccn1CCCCn1ccnc1C
InChIInChI=1S/C12H18N4/c1-11-13-5-9-15(11)7-3-4-8-16-10-6-14-12(16)2/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyVWSRHOIRMGHAPR-UHFFFAOYSA-N
XLogP2.18
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]imidazole?
The IUPAC name of 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]imidazole (CID 90983349) is 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]imidazole.
What is the SMILES notation for 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]imidazole?
The canonical SMILES for 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]imidazole is Cc1nccn1CCCCn1ccnc1C.
What is the InChIKey of 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]imidazole?
The InChIKey is VWSRHOIRMGHAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4/c1-11-13-5-9-15(11)7-3-4-8-16-10-6-14-12(16)2/h5-6,9-10H,3-4,7-8H2,1-2H3.
What are the key properties of 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]imidazole?
2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]imidazole has a molecular weight of 218.30 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]imidazole is sourced from PubChem (CID 90983349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).