2-methylbut-3-en-1-imine

C5H9N — CID 139758643

IUPAC2-methylbut-3-en-1-imine
SMILES[H]/N=C/C(C)C=C
InChIInChI=1S/C5H9N/c1-3-5(2)4-6/h3-6H,1H2,2H3/b6-4+
InChIKeyRZSWEJYNUXIBSR-GQCTYLIASA-N
MW83.13 g/mol
LogP1.46
Rot. Bonds2

About 2-methylbut-3-en-1-imine

2-methylbut-3-en-1-imine (PubChem CID 139758643) has the molecular formula C5H9N and a molecular weight of 83.13 g/mol. Its IUPAC name is 2-methylbut-3-en-1-imine.

Molecular Properties

Compound Name2-methylbut-3-en-1-imine
PubChem CID139758643
Molecular FormulaC5H9N
Molecular Weight83.13 g/mol
Exact Mass83.07
IUPAC Name2-methylbut-3-en-1-imine
SMILES[H]/N=C/C(C)C=C
InChIInChI=1S/C5H9N/c1-3-5(2)4-6/h3-6H,1H2,2H3/b6-4+
InChIKeyRZSWEJYNUXIBSR-GQCTYLIASA-N
XLogP1.46
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50083.13
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-methylbut-3-en-1-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-en-1-imine?
The IUPAC name of 2-methylbut-3-en-1-imine (CID 139758643) is 2-methylbut-3-en-1-imine.
What is the SMILES notation for 2-methylbut-3-en-1-imine?
The canonical SMILES for 2-methylbut-3-en-1-imine is [H]/N=C/C(C)C=C.
What is the InChIKey of 2-methylbut-3-en-1-imine?
The InChIKey is RZSWEJYNUXIBSR-GQCTYLIASA-N. The full InChI is InChI=1S/C5H9N/c1-3-5(2)4-6/h3-6H,1H2,2H3/b6-4+.
What are the key properties of 2-methylbut-3-en-1-imine?
2-methylbut-3-en-1-imine has a molecular weight of 83.13 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-en-1-imine is sourced from PubChem (CID 139758643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).