N-[(Z)-3,3-dimethyl-1-(methylideneamino)but-1-en-2-yl]ethanimine

C₉H₁₆N₂ — CID 126724047

About N-[(Z)-3,3-dimethyl-1-(methylideneamino)but-1-en-2-yl]ethanimine

N-[(Z)-3,3-dimethyl-1-(methylideneamino)but-1-en-2-yl]ethanimine (PubChem CID 126724047) has the molecular formula C₉H₁₆N₂ and a molecular weight of 152.24 g/mol. Its IUPAC name is N-[(Z)-3,3-dimethyl-1-(methylideneamino)but-1-en-2-yl]ethanimine.

Molecular Properties

• Compound Name: N-[(Z)-3,3-dimethyl-1-(methylideneamino)but-1-en-2-yl]ethanimine
• PubChem CID: 126724047
• Molecular Formula: C₉H₁₆N₂
• Molecular Weight: 152.24 g/mol
• Exact Mass: 152.13
• IUPAC Name: N-[(Z)-3,3-dimethyl-1-(methylideneamino)but-1-en-2-yl]ethanimine
• SMILES: C=N/C=C(\N=C\C)C(C)(C)C
• InChI: InChI=1S/C9H16N2/c1-6-11-8(7-10-5)9(2,3)4/h6-7H,5H2,1-4H3/b8-7-,11-6+
• InChIKey: OSCGGDBWMOKLGA-YKFSIMETSA-N
• XLogP: 2.67
• TPSA: 24.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	152.24
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3,3-dimethyl-1-(methylideneamino)but-1-en-2-yl]ethanimine?

The IUPAC name of N-[(Z)-3,3-dimethyl-1-(methylideneamino)but-1-en-2-yl]ethanimine (CID 126724047) is N-[(Z)-3,3-dimethyl-1-(methylideneamino)but-1-en-2-yl]ethanimine.

What is the SMILES notation for N-[(Z)-3,3-dimethyl-1-(methylideneamino)but-1-en-2-yl]ethanimine?

The canonical SMILES for N-[(Z)-3,3-dimethyl-1-(methylideneamino)but-1-en-2-yl]ethanimine is C=N/C=C(\N=C\C)C(C)(C)C.

What is the InChIKey of N-[(Z)-3,3-dimethyl-1-(methylideneamino)but-1-en-2-yl]ethanimine?

The InChIKey is OSCGGDBWMOKLGA-YKFSIMETSA-N. The full InChI is InChI=1S/C9H16N2/c1-6-11-8(7-10-5)9(2,3)4/h6-7H,5H2,1-4H3/b8-7-,11-6+.

What are the key properties of N-[(Z)-3,3-dimethyl-1-(methylideneamino)but-1-en-2-yl]ethanimine?

N-[(Z)-3,3-dimethyl-1-(methylideneamino)but-1-en-2-yl]ethanimine has a molecular weight of 152.24 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3,3-dimethyl-1-(methylideneamino)but-1-en-2-yl]ethanimine is sourced from PubChem (CID 126724047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126724047 — identifiers, structure, computed properties (public domain)

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