3-[(E)-but-1-enyl]aniline;N-methylethanimine

C₁₃H₂₀N₂ — CID 156839565

About 3-[(E)-but-1-enyl]aniline;N-methylethanimine

3-[(E)-but-1-enyl]aniline;N-methylethanimine (PubChem CID 156839565) has the molecular formula C₁₃H₂₀N₂ and a molecular weight of 204.32 g/mol. Its IUPAC name is 3-[(E)-but-1-enyl]aniline;N-methylethanimine.

Molecular Properties

• Compound Name: 3-[(E)-but-1-enyl]aniline;N-methylethanimine
• PubChem CID: 156839565
• Molecular Formula: C₁₃H₂₀N₂
• Molecular Weight: 204.32 g/mol
• Exact Mass: 204.16
• IUPAC Name: 3-[(E)-but-1-enyl]aniline;N-methylethanimine
• SMILES: C/C=N/C.CC/C=C/c1cccc(N)c1
• InChI: InChI=1S/C10H13N.C3H7N/c1-2-3-5-9-6-4-7-10(11)8-9;1-3-4-2/h3-8H,2,11H2,1H3;3H,1-2H3/b5-3+;4-3+
• InChIKey: WSPFRKHDCDTGTI-ZSTZNOIXSA-N
• XLogP: 3.40
• TPSA: 38.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	204.32
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-1-enyl]aniline;N-methylethanimine?

The IUPAC name of 3-[(E)-but-1-enyl]aniline;N-methylethanimine (CID 156839565) is 3-[(E)-but-1-enyl]aniline;N-methylethanimine.

What is the SMILES notation for 3-[(E)-but-1-enyl]aniline;N-methylethanimine?

The canonical SMILES for 3-[(E)-but-1-enyl]aniline;N-methylethanimine is C/C=N/C.CC/C=C/c1cccc(N)c1.

What is the InChIKey of 3-[(E)-but-1-enyl]aniline;N-methylethanimine?

The InChIKey is WSPFRKHDCDTGTI-ZSTZNOIXSA-N. The full InChI is InChI=1S/C10H13N.C3H7N/c1-2-3-5-9-6-4-7-10(11)8-9;1-3-4-2/h3-8H,2,11H2,1H3;3H,1-2H3/b5-3+;4-3+.

What are the key properties of 3-[(E)-but-1-enyl]aniline;N-methylethanimine?

3-[(E)-but-1-enyl]aniline;N-methylethanimine has a molecular weight of 204.32 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-but-1-enyl]aniline;N-methylethanimine is sourced from PubChem (CID 156839565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156839565 — identifiers, structure, computed properties (public domain)

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