1-(1-methylimidazol-4-yl)but-3-yn-1-amine

C8H11N3 — CID 107973346

IUPAC1-(1-methylimidazol-4-yl)but-3-yn-1-amine
SMILESC#CCC(N)c1cn(C)cn1
InChIInChI=1S/C8H11N3/c1-3-4-7(9)8-5-11(2)6-10-8/h1,5-7H,4,9H2,2H3
InChIKeyQMSJILLBGFATIK-UHFFFAOYSA-N
MW149.20 g/mol
LogP0.44
Rot. Bonds2

About 1-(1-methylimidazol-4-yl)but-3-yn-1-amine

1-(1-methylimidazol-4-yl)but-3-yn-1-amine (PubChem CID 107973346) has the molecular formula C8H11N3 and a molecular weight of 149.20 g/mol. Its IUPAC name is 1-(1-methylimidazol-4-yl)but-3-yn-1-amine.

Molecular Properties

Compound Name1-(1-methylimidazol-4-yl)but-3-yn-1-amine
PubChem CID107973346
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name1-(1-methylimidazol-4-yl)but-3-yn-1-amine
SMILESC#CCC(N)c1cn(C)cn1
InChIInChI=1S/C8H11N3/c1-3-4-7(9)8-5-11(2)6-10-8/h1,5-7H,4,9H2,2H3
InChIKeyQMSJILLBGFATIK-UHFFFAOYSA-N
XLogP0.44
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.20
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-3,3,3-trifluoro-1-(1-methylimidazol-4-yl)propan-1-amine
CID 130598930
1-(1-methylimidazol-4-yl)-N-propylbut-3-yn-1-amine
CID 107973339
(1S)-1-(1-methylimidazol-4-yl)ethanamine
CID 96637865
1-(1-methylimidazol-4-yl)pent-4-ynylhydrazine
CID 107979125
1-(1-methylimidazol-4-yl)nonan-1-amine
CID 107974313
(1R)-1-(1-methylimidazol-4-yl)ethanamine;dihydrochloride
CID 162341661
1-(1-methylimidazol-4-yl)prop-2-ynylhydrazine
CID 107979197
2-(2,5-dimethylpyrazol-3-yl)-1-(1-methylimidazol-4-yl)ethanamine
CID 107975911
N-ethyl-1-(1-methylimidazol-4-yl)prop-2-yn-1-amine
CID 107975897
2-(furan-2-yl)-1-(1-methylimidazol-4-yl)ethanamine
CID 107977095
3-methyl-1-(1-methylimidazol-4-yl)but-2-en-1-amine
CID 107976194
2-amino-1-(1-methylimidazol-4-yl)propan-1-ol
CID 130598579

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazol-4-yl)but-3-yn-1-amine?
The IUPAC name of 1-(1-methylimidazol-4-yl)but-3-yn-1-amine (CID 107973346) is 1-(1-methylimidazol-4-yl)but-3-yn-1-amine.
What is the SMILES notation for 1-(1-methylimidazol-4-yl)but-3-yn-1-amine?
The canonical SMILES for 1-(1-methylimidazol-4-yl)but-3-yn-1-amine is C#CCC(N)c1cn(C)cn1.
What is the InChIKey of 1-(1-methylimidazol-4-yl)but-3-yn-1-amine?
The InChIKey is QMSJILLBGFATIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3/c1-3-4-7(9)8-5-11(2)6-10-8/h1,5-7H,4,9H2,2H3.
What are the key properties of 1-(1-methylimidazol-4-yl)but-3-yn-1-amine?
1-(1-methylimidazol-4-yl)but-3-yn-1-amine has a molecular weight of 149.20 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-4-yl)but-3-yn-1-amine is sourced from PubChem (CID 107973346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).