N-ethyl-N-[(3E)-2-methylhexa-1,3-dien-3-yl]oxan-4-amine

C₁₄H₂₅NO — CID 166871542

About N-ethyl-N-[(3E)-2-methylhexa-1,3-dien-3-yl]oxan-4-amine

N-ethyl-N-[(3E)-2-methylhexa-1,3-dien-3-yl]oxan-4-amine (PubChem CID 166871542) has the molecular formula C₁₄H₂₅NO and a molecular weight of 223.36 g/mol. Its IUPAC name is N-ethyl-N-[(3E)-2-methylhexa-1,3-dien-3-yl]oxan-4-amine.

Molecular Properties

• Compound Name: N-ethyl-N-[(3E)-2-methylhexa-1,3-dien-3-yl]oxan-4-amine
• PubChem CID: 166871542
• Molecular Formula: C₁₄H₂₅NO
• Molecular Weight: 223.36 g/mol
• Exact Mass: 223.19
• IUPAC Name: N-ethyl-N-[(3E)-2-methylhexa-1,3-dien-3-yl]oxan-4-amine
• SMILES: C=C(C)/C(=C\CC)N(CC)C1CCOCC1
• InChI: InChI=1S/C14H25NO/c1-5-7-14(12(3)4)15(6-2)13-8-10-16-11-9-13/h7,13H,3,5-6,8-11H2,1-2,4H3/b14-7+
• InChIKey: QOGXLRPFRZWWRC-VGOFMYFVSA-N
• XLogP: 3.36
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	223.36
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(3E)-2-methylhexa-1,3-dien-3-yl]oxan-4-amine?

The IUPAC name of N-ethyl-N-[(3E)-2-methylhexa-1,3-dien-3-yl]oxan-4-amine (CID 166871542) is N-ethyl-N-[(3E)-2-methylhexa-1,3-dien-3-yl]oxan-4-amine.

What is the SMILES notation for N-ethyl-N-[(3E)-2-methylhexa-1,3-dien-3-yl]oxan-4-amine?

The canonical SMILES for N-ethyl-N-[(3E)-2-methylhexa-1,3-dien-3-yl]oxan-4-amine is C=C(C)/C(=C\CC)N(CC)C1CCOCC1.

What is the InChIKey of N-ethyl-N-[(3E)-2-methylhexa-1,3-dien-3-yl]oxan-4-amine?

The InChIKey is QOGXLRPFRZWWRC-VGOFMYFVSA-N. The full InChI is InChI=1S/C14H25NO/c1-5-7-14(12(3)4)15(6-2)13-8-10-16-11-9-13/h7,13H,3,5-6,8-11H2,1-2,4H3/b14-7+.

What are the key properties of N-ethyl-N-[(3E)-2-methylhexa-1,3-dien-3-yl]oxan-4-amine?

N-ethyl-N-[(3E)-2-methylhexa-1,3-dien-3-yl]oxan-4-amine has a molecular weight of 223.36 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[(3E)-2-methylhexa-1,3-dien-3-yl]oxan-4-amine is sourced from PubChem (CID 166871542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166871542 — identifiers, structure, computed properties (public domain)

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