3-methylbut-3-en-2-imine

C5H8N- — CID 91430163

IUPAC3-methylbut-3-en-2-imine
SMILES[H]/[C-]=C(C)/C(C)=N/[H]
InChIInChI=1S/C5H8N/c1-4(2)5(3)6/h1,6H,2-3H3/q-1/b6-5+
InChIKeyXAWHPLUTWFLBPG-AATRIKPKSA-N
MW82.13 g/mol
LogP1.41
Rot. Bonds1

About 3-methylbut-3-en-2-imine

3-methylbut-3-en-2-imine (PubChem CID 91430163) has the molecular formula C5H8N- and a molecular weight of 82.13 g/mol. Its IUPAC name is 3-methylbut-3-en-2-imine.

Molecular Properties

Compound Name3-methylbut-3-en-2-imine
PubChem CID91430163
Molecular FormulaC5H8N-
Molecular Weight82.13 g/mol
Exact Mass82.07
IUPAC Name3-methylbut-3-en-2-imine
SMILES[H]/[C-]=C(C)/C(C)=N/[H]
InChIInChI=1S/C5H8N/c1-4(2)5(3)6/h1,6H,2-3H3/q-1/b6-5+
InChIKeyXAWHPLUTWFLBPG-AATRIKPKSA-N
XLogP1.41
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50082.13
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Fluoro-3-methylbut-3-en-2-imine
CID 89411952
4-Fluoro-3-methylidenepentan-2-imine
CID 126481383
3-Methylpent-3-en-2-imine
CID 15835473
4-Methylpent-4-en-2-imine
CID 18713791
3-Methylbut-3-en-2-imine
CID 20732293
2-Methylidenecyclopropan-1-imine
CID 21299279
(E)-3-methylpent-3-en-2-imine
CID 22944994
(Z)-3-methylbut-3-en-2-ylidenehydrazine
CID 58175980
CID 58318985
CID 58318985
Carbanide;3-methylbut-3-en-2-ylideneazanide;platinum(4+)
CID 58939480
3-Methylbut-3-en-2-ylidenehydrazine
CID 76715077
2,4-Dimethylpent-1-en-3-imine
CID 91148130

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-3-en-2-imine?
The IUPAC name of 3-methylbut-3-en-2-imine (CID 91430163) is 3-methylbut-3-en-2-imine.
What is the SMILES notation for 3-methylbut-3-en-2-imine?
The canonical SMILES for 3-methylbut-3-en-2-imine is [H]/[C-]=C(C)/C(C)=N/[H].
What is the InChIKey of 3-methylbut-3-en-2-imine?
The InChIKey is XAWHPLUTWFLBPG-AATRIKPKSA-N. The full InChI is InChI=1S/C5H8N/c1-4(2)5(3)6/h1,6H,2-3H3/q-1/b6-5+.
What are the key properties of 3-methylbut-3-en-2-imine?
3-methylbut-3-en-2-imine has a molecular weight of 82.13 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-3-en-2-imine is sourced from PubChem (CID 91430163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).