N-tert-butyl-3-[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl]iminopent-4-en-1-amine

C₁₈H₂₈N₂ — CID 162747522

About N-tert-butyl-3-[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl]iminopent-4-en-1-amine

N-tert-butyl-3-[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl]iminopent-4-en-1-amine (PubChem CID 162747522) has the molecular formula C₁₈H₂₈N₂ and a molecular weight of 272.44 g/mol. Its IUPAC name is N-tert-butyl-3-[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl]iminopent-4-en-1-amine.

Molecular Properties

• Compound Name: N-tert-butyl-3-[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl]iminopent-4-en-1-amine
• PubChem CID: 162747522
• Molecular Formula: C₁₈H₂₈N₂
• Molecular Weight: 272.44 g/mol
• Exact Mass: 272.23
• IUPAC Name: N-tert-butyl-3-[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl]iminopent-4-en-1-amine
• SMILES: C=C/C(CCNC(C)(C)C)=N\C(=C)C(=C)/C=C\C(=C)C
• InChI: InChI=1S/C18H28N2/c1-9-17(12-13-19-18(6,7)8)20-16(5)15(4)11-10-14(2)3/h9-11,19H,1-2,4-5,12-13H2,3,6-8H3/b11-10-,20-17+
• InChIKey: WPRFKRQMYFHALR-ZVDZJOMHSA-N
• XLogP: 4.59
• TPSA: 24.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	272.44
LogP ≤ 5	4.59
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 N-tert-butyl-3-[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl]iminopent-4-en-1-amine?

The IUPAC name of N-tert-butyl-3-[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl]iminopent-4-en-1-amine (CID 162747522) is N-tert-butyl-3-[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl]iminopent-4-en-1-amine.

What is the SMILES notation for N-tert-butyl-3-[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl]iminopent-4-en-1-amine?

The canonical SMILES for N-tert-butyl-3-[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl]iminopent-4-en-1-amine is C=C/C(CCNC(C)(C)C)=N\C(=C)C(=C)/C=C\C(=C)C.

What is the InChIKey of N-tert-butyl-3-[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl]iminopent-4-en-1-amine?

The InChIKey is WPRFKRQMYFHALR-ZVDZJOMHSA-N. The full InChI is InChI=1S/C18H28N2/c1-9-17(12-13-19-18(6,7)8)20-16(5)15(4)11-10-14(2)3/h9-11,19H,1-2,4-5,12-13H2,3,6-8H3/b11-10-,20-17+.

What are the key properties of N-tert-butyl-3-[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl]iminopent-4-en-1-amine?

N-tert-butyl-3-[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl]iminopent-4-en-1-amine has a molecular weight of 272.44 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl]iminopent-4-en-1-amine is sourced from PubChem (CID 162747522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162747522 — identifiers, structure, computed properties (public domain)

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