1-(3-methylbutyl)-3-prop-2-enyl-2H-imidazole

C11H20N2 — CID 23154628

IUPAC1-(3-methylbutyl)-3-prop-2-enyl-2H-imidazole
SMILESC=CCN1C=CN(CCC(C)C)C1
InChIInChI=1S/C11H20N2/c1-4-6-12-8-9-13(10-12)7-5-11(2)3/h4,8-9,11H,1,5-7,10H2,2-3H3
InChIKeyYMMNOSFDGYQPAO-UHFFFAOYSA-N
MW180.29 g/mol
LogP2.26
Rot. Bonds5

About 1-(3-methylbutyl)-3-prop-2-enyl-2H-imidazole

1-(3-methylbutyl)-3-prop-2-enyl-2H-imidazole (PubChem CID 23154628) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-prop-2-enyl-2H-imidazole.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-prop-2-enyl-2H-imidazole
PubChem CID23154628
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Name1-(3-methylbutyl)-3-prop-2-enyl-2H-imidazole
SMILESC=CCN1C=CN(CCC(C)C)C1
InChIInChI=1S/C11H20N2/c1-4-6-12-8-9-13(10-12)7-5-11(2)3/h4,8-9,11H,1,5-7,10H2,2-3H3
InChIKeyYMMNOSFDGYQPAO-UHFFFAOYSA-N
XLogP2.26
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3-prop-2-enyl-2H-imidazole?
The IUPAC name of 1-(3-methylbutyl)-3-prop-2-enyl-2H-imidazole (CID 23154628) is 1-(3-methylbutyl)-3-prop-2-enyl-2H-imidazole.
What is the SMILES notation for 1-(3-methylbutyl)-3-prop-2-enyl-2H-imidazole?
The canonical SMILES for 1-(3-methylbutyl)-3-prop-2-enyl-2H-imidazole is C=CCN1C=CN(CCC(C)C)C1.
What is the InChIKey of 1-(3-methylbutyl)-3-prop-2-enyl-2H-imidazole?
The InChIKey is YMMNOSFDGYQPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-4-6-12-8-9-13(10-12)7-5-11(2)3/h4,8-9,11H,1,5-7,10H2,2-3H3.
What are the key properties of 1-(3-methylbutyl)-3-prop-2-enyl-2H-imidazole?
1-(3-methylbutyl)-3-prop-2-enyl-2H-imidazole has a molecular weight of 180.29 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-prop-2-enyl-2H-imidazole is sourced from PubChem (CID 23154628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).