Ethane;(3E)-N-methyl-4-(methyliminomethyl)hexa-1,3,5-trien-3-amine

C₁₁H₂₀N₂ — CID 143402583

About Ethane;(3E)-N-methyl-4-(methyliminomethyl)hexa-1,3,5-trien-3-amine

Ethane;(3E)-N-methyl-4-(methyliminomethyl)hexa-1,3,5-trien-3-amine (PubChem CID 143402583) has the molecular formula C₁₁H₂₀N₂ and a molecular weight of 180.29 g/mol. Its IUPAC name is ethane;(3E)-N-methyl-4-(methyliminomethyl)hexa-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: Ethane;(3E)-N-methyl-4-(methyliminomethyl)hexa-1,3,5-trien-3-amine
• PubChem CID: 143402583
• Molecular Formula: C₁₁H₂₀N₂
• Molecular Weight: 180.29 g/mol
• Exact Mass: 180.16
• IUPAC Name: ethane;(3E)-N-methyl-4-(methyliminomethyl)hexa-1,3,5-trien-3-amine
• SMILES: C=CC(/C=N/C)=C(/C=C)NC.CC
• InChI: InChI=1S/C9H14N2.C2H6/c1-5-8(7-10-3)9(6-2)11-4;1-2/h5-7,11H,1-2H2,3-4H3;1-2H3/b9-8+,10-7+
• InChIKey: NAKPUKPAEHYVRE-OVIXOSBESA-N
• XLogP: 2.56
• TPSA: 24.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	180.29
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethane;(3E)-N-methyl-4-(methyliminomethyl)hexa-1,3,5-trien-3-amine?

The IUPAC name of Ethane;(3E)-N-methyl-4-(methyliminomethyl)hexa-1,3,5-trien-3-amine (CID 143402583) is ethane;(3E)-N-methyl-4-(methyliminomethyl)hexa-1,3,5-trien-3-amine.

What is the SMILES notation for Ethane;(3E)-N-methyl-4-(methyliminomethyl)hexa-1,3,5-trien-3-amine?

The canonical SMILES for Ethane;(3E)-N-methyl-4-(methyliminomethyl)hexa-1,3,5-trien-3-amine is C=CC(/C=N/C)=C(/C=C)NC.CC.

What is the InChIKey of Ethane;(3E)-N-methyl-4-(methyliminomethyl)hexa-1,3,5-trien-3-amine?

The InChIKey is NAKPUKPAEHYVRE-OVIXOSBESA-N. The full InChI is InChI=1S/C9H14N2.C2H6/c1-5-8(7-10-3)9(6-2)11-4;1-2/h5-7,11H,1-2H2,3-4H3;1-2H3/b9-8+,10-7+;.

What are the key properties of Ethane;(3E)-N-methyl-4-(methyliminomethyl)hexa-1,3,5-trien-3-amine?

Ethane;(3E)-N-methyl-4-(methyliminomethyl)hexa-1,3,5-trien-3-amine has a molecular weight of 180.29 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Ethane;(3E)-N-methyl-4-(methyliminomethyl)hexa-1,3,5-trien-3-amine is sourced from PubChem (CID 143402583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143402583 — identifiers, structure, computed properties (public domain)

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