3-N-(3-methylbut-2-en-2-yl)butane-2,3-diimine

C9H16N2 — CID 89467581

IUPAC3-N-(3-methylbut-2-en-2-yl)butane-2,3-diimine
SMILES[H]/N=C(C)/C(C)=N/C(C)=C(C)C
InChIInChI=1S/C9H16N2/c1-6(2)8(4)11-9(5)7(3)10/h10H,1-5H3/b10-7+,11-9+
InChIKeyYRIYFPCIFFOHIH-PPZOTWNKSA-N
MW152.24 g/mol
LogP2.80
Rot. Bonds2

About 3-N-(3-methylbut-2-en-2-yl)butane-2,3-diimine

3-N-(3-methylbut-2-en-2-yl)butane-2,3-diimine (PubChem CID 89467581) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is 3-N-(3-methylbut-2-en-2-yl)butane-2,3-diimine.

Molecular Properties

Compound Name3-N-(3-methylbut-2-en-2-yl)butane-2,3-diimine
PubChem CID89467581
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name3-N-(3-methylbut-2-en-2-yl)butane-2,3-diimine
SMILES[H]/N=C(C)/C(C)=N/C(C)=C(C)C
InChIInChI=1S/C9H16N2/c1-6(2)8(4)11-9(5)7(3)10/h10H,1-5H3/b10-7+,11-9+
InChIKeyYRIYFPCIFFOHIH-PPZOTWNKSA-N
XLogP2.80
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-(3-methylbut-2-en-2-yl)butane-2,3-diimine?
The IUPAC name of 3-N-(3-methylbut-2-en-2-yl)butane-2,3-diimine (CID 89467581) is 3-N-(3-methylbut-2-en-2-yl)butane-2,3-diimine.
What is the SMILES notation for 3-N-(3-methylbut-2-en-2-yl)butane-2,3-diimine?
The canonical SMILES for 3-N-(3-methylbut-2-en-2-yl)butane-2,3-diimine is [H]/N=C(C)/C(C)=N/C(C)=C(C)C.
What is the InChIKey of 3-N-(3-methylbut-2-en-2-yl)butane-2,3-diimine?
The InChIKey is YRIYFPCIFFOHIH-PPZOTWNKSA-N. The full InChI is InChI=1S/C9H16N2/c1-6(2)8(4)11-9(5)7(3)10/h10H,1-5H3/b10-7+,11-9+.
What are the key properties of 3-N-(3-methylbut-2-en-2-yl)butane-2,3-diimine?
3-N-(3-methylbut-2-en-2-yl)butane-2,3-diimine has a molecular weight of 152.24 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-methylbut-2-en-2-yl)butane-2,3-diimine is sourced from PubChem (CID 89467581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).