2-ethylbut-3-yn-1-imine

C6H9N — CID 91160905

IUPAC2-ethylbut-3-yn-1-imine
SMILES[H]/N=C/C(C#C)CC
InChIInChI=1S/C6H9N/c1-3-6(4-2)5-7/h1,5-7H,4H2,2H3/b7-5+
InChIKeyHMCCYTYDJBFZOQ-FNORWQNLSA-N
MW95.14 g/mol
LogP1.30
Rot. Bonds2

About 2-ethylbut-3-yn-1-imine

2-ethylbut-3-yn-1-imine (PubChem CID 91160905) has the molecular formula C6H9N and a molecular weight of 95.14 g/mol. Its IUPAC name is 2-ethylbut-3-yn-1-imine.

Molecular Properties

Compound Name2-ethylbut-3-yn-1-imine
PubChem CID91160905
Molecular FormulaC6H9N
Molecular Weight95.14 g/mol
Exact Mass95.07
IUPAC Name2-ethylbut-3-yn-1-imine
SMILES[H]/N=C/C(C#C)CC
InChIInChI=1S/C6H9N/c1-3-6(4-2)5-7/h1,5-7H,4H2,2H3/b7-5+
InChIKeyHMCCYTYDJBFZOQ-FNORWQNLSA-N
XLogP1.30
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.14
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethylhexan-1-imine
CID 88882138
2-ethoxypropane-1,3-diimine
CID 123387663
1-iminobutan-2-ylphosphonic acid
CID 175269610
(4R)-4-methanimidoylhexanal
CID 174567624
2-methanimidoylbut-3-ynimidamide
CID 123728087
(2S)-2-methanimidoylbutanoic acid;hydrochloride
CID 174755849
(2S)-2-methanimidoyl-N,N-dimethylbutan-1-amine;dihydrochloride
CID 174435575
4-chloro-2,3-dimethylbutan-1-imine
CID 135137361
(2S)-2-chloro-3-methanimidoylpentanal
CID 174336805
methyl (2S)-2-methanimidoylbutanoate
CID 174333241
ethyl 2-methanimidoylbutanoate
CID 90815324
5-ethylheptan-1-imine
CID 123407582

Frequently Asked Questions

What is the IUPAC name of 2-ethylbut-3-yn-1-imine?
The IUPAC name of 2-ethylbut-3-yn-1-imine (CID 91160905) is 2-ethylbut-3-yn-1-imine.
What is the SMILES notation for 2-ethylbut-3-yn-1-imine?
The canonical SMILES for 2-ethylbut-3-yn-1-imine is [H]/N=C/C(C#C)CC.
What is the InChIKey of 2-ethylbut-3-yn-1-imine?
The InChIKey is HMCCYTYDJBFZOQ-FNORWQNLSA-N. The full InChI is InChI=1S/C6H9N/c1-3-6(4-2)5-7/h1,5-7H,4H2,2H3/b7-5+.
What are the key properties of 2-ethylbut-3-yn-1-imine?
2-ethylbut-3-yn-1-imine has a molecular weight of 95.14 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbut-3-yn-1-imine is sourced from PubChem (CID 91160905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).