3-methyl-1-(1-methylimidazol-4-yl)but-3-en-2-amine

C9H15N3 — CID 142948129

IUPAC3-methyl-1-(1-methylimidazol-4-yl)but-3-en-2-amine
SMILESC=C(C)C(N)Cc1cn(C)cn1
InChIInChI=1S/C9H15N3/c1-7(2)9(10)4-8-5-12(3)6-11-8/h5-6,9H,1,4,10H2,2-3H3
InChIKeyCLEMPLLQAMXWLL-UHFFFAOYSA-N
MW165.24 g/mol
LogP0.87
Rot. Bonds3

About 3-methyl-1-(1-methylimidazol-4-yl)but-3-en-2-amine

3-methyl-1-(1-methylimidazol-4-yl)but-3-en-2-amine (PubChem CID 142948129) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is 3-methyl-1-(1-methylimidazol-4-yl)but-3-en-2-amine.

Molecular Properties

Compound Name3-methyl-1-(1-methylimidazol-4-yl)but-3-en-2-amine
PubChem CID142948129
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Name3-methyl-1-(1-methylimidazol-4-yl)but-3-en-2-amine
SMILESC=C(C)C(N)Cc1cn(C)cn1
InChIInChI=1S/C9H15N3/c1-7(2)9(10)4-8-5-12(3)6-11-8/h5-6,9H,1,4,10H2,2-3H3
InChIKeyCLEMPLLQAMXWLL-UHFFFAOYSA-N
XLogP0.87
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-methyl-1-(1-methylimidazol-4-yl)but-3-en-2-amine?
The IUPAC name of 3-methyl-1-(1-methylimidazol-4-yl)but-3-en-2-amine (CID 142948129) is 3-methyl-1-(1-methylimidazol-4-yl)but-3-en-2-amine.
What is the SMILES notation for 3-methyl-1-(1-methylimidazol-4-yl)but-3-en-2-amine?
The canonical SMILES for 3-methyl-1-(1-methylimidazol-4-yl)but-3-en-2-amine is C=C(C)C(N)Cc1cn(C)cn1.
What is the InChIKey of 3-methyl-1-(1-methylimidazol-4-yl)but-3-en-2-amine?
The InChIKey is CLEMPLLQAMXWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3/c1-7(2)9(10)4-8-5-12(3)6-11-8/h5-6,9H,1,4,10H2,2-3H3.
What are the key properties of 3-methyl-1-(1-methylimidazol-4-yl)but-3-en-2-amine?
3-methyl-1-(1-methylimidazol-4-yl)but-3-en-2-amine has a molecular weight of 165.24 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1-methylimidazol-4-yl)but-3-en-2-amine is sourced from PubChem (CID 142948129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).