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

C9H15N3 — CID 107976194

IUPAC3-methyl-1-(1-methylimidazol-4-yl)but-2-en-1-amine
SMILESCC(C)=CC(N)c1cn(C)cn1
InChIInChI=1S/C9H15N3/c1-7(2)4-8(10)9-5-12(3)6-11-9/h4-6,8H,10H2,1-3H3
InChIKeyBCGFVKMQYSORIB-UHFFFAOYSA-N
MW165.24 g/mol
LogP1.39
Rot. Bonds2

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

3-methyl-1-(1-methylimidazol-4-yl)but-2-en-1-amine (PubChem CID 107976194) 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-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-1-(1-methylimidazol-4-yl)but-2-en-1-amine
PubChem CID107976194
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Name3-methyl-1-(1-methylimidazol-4-yl)but-2-en-1-amine
SMILESCC(C)=CC(N)c1cn(C)cn1
InChIInChI=1S/C9H15N3/c1-7(2)4-8(10)9-5-12(3)6-11-9/h4-6,8H,10H2,1-3H3
InChIKeyBCGFVKMQYSORIB-UHFFFAOYSA-N
XLogP1.39
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(1-methylimidazol-4-yl)ethanamine
CID 96637865
(1R)-1-(1-methylimidazol-4-yl)ethanamine;dihydrochloride
CID 162341661
2-amino-1-(1-methylimidazol-4-yl)propan-1-ol
CID 130598579
1-(1-methylimidazol-4-yl)propane-1,2-diol
CID 130508965
2-amino-3-hydroxy-3-(1-methylimidazol-4-yl)propanoic acid
CID 130598586
1-(1-methylimidazol-4-yl)ethylhydrazine
CID 107978855
1-(1-methylimidazol-4-yl)but-3-yn-1-amine
CID 107973346
cyclopentyl-(1-methylimidazol-4-yl)methanamine
CID 107973442
(1-methylimidazol-4-yl)-(1-methylpyrazol-3-yl)methanamine
CID 107977933
(1R)-3,3,3-trifluoro-1-(1-methylimidazol-4-yl)propan-1-amine
CID 130598930
(1R)-2,2,2-trifluoro-1-(1-methylimidazol-4-yl)ethanol
CID 130508957
3-methyl-1-(1,2,5-thiadiazol-3-yl)but-2-en-1-amine
CID 105163358

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1-methylimidazol-4-yl)but-2-en-1-amine?
The IUPAC name of 3-methyl-1-(1-methylimidazol-4-yl)but-2-en-1-amine (CID 107976194) is 3-methyl-1-(1-methylimidazol-4-yl)but-2-en-1-amine.
What is the SMILES notation for 3-methyl-1-(1-methylimidazol-4-yl)but-2-en-1-amine?
The canonical SMILES for 3-methyl-1-(1-methylimidazol-4-yl)but-2-en-1-amine is CC(C)=CC(N)c1cn(C)cn1.
What is the InChIKey of 3-methyl-1-(1-methylimidazol-4-yl)but-2-en-1-amine?
The InChIKey is BCGFVKMQYSORIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3/c1-7(2)4-8(10)9-5-12(3)6-11-9/h4-6,8H,10H2,1-3H3.
What are the key properties of 3-methyl-1-(1-methylimidazol-4-yl)but-2-en-1-amine?
3-methyl-1-(1-methylimidazol-4-yl)but-2-en-1-amine has a molecular weight of 165.24 g/mol, XLogP of 1.39, 2 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-2-en-1-amine is sourced from PubChem (CID 107976194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).