4-N-(3-fluoro-2-methylbutyl)-2-N-propylpenta-1,4-diene-2,4-diamine

C₁₃H₂₅FN₂ — CID 130242921

About 4-N-(3-fluoro-2-methylbutyl)-2-N-propylpenta-1,4-diene-2,4-diamine

4-N-(3-fluoro-2-methylbutyl)-2-N-propylpenta-1,4-diene-2,4-diamine (PubChem CID 130242921) has the molecular formula C₁₃H₂₅FN₂ and a molecular weight of 228.35 g/mol. Its IUPAC name is 4-N-(3-fluoro-2-methylbutyl)-2-N-propylpenta-1,4-diene-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(3-fluoro-2-methylbutyl)-2-N-propylpenta-1,4-diene-2,4-diamine
• PubChem CID: 130242921
• Molecular Formula: C₁₃H₂₅FN₂
• Molecular Weight: 228.35 g/mol
• Exact Mass: 228.20
• IUPAC Name: 4-N-(3-fluoro-2-methylbutyl)-2-N-propylpenta-1,4-diene-2,4-diamine
• SMILES: C=C(CC(=C)NCC(C)C(C)F)NCCC
• InChI: InChI=1S/C13H25FN2/c1-6-7-15-11(3)8-12(4)16-9-10(2)13(5)14/h10,13,15-16H,3-4,6-9H2,1-2,5H3
• InChIKey: ZGNGNIJHFJOEPS-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 24.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	228.35
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-fluoro-2-methylbutyl)-2-N-propylpenta-1,4-diene-2,4-diamine?

The IUPAC name of 4-N-(3-fluoro-2-methylbutyl)-2-N-propylpenta-1,4-diene-2,4-diamine (CID 130242921) is 4-N-(3-fluoro-2-methylbutyl)-2-N-propylpenta-1,4-diene-2,4-diamine.

What is the SMILES notation for 4-N-(3-fluoro-2-methylbutyl)-2-N-propylpenta-1,4-diene-2,4-diamine?

The canonical SMILES for 4-N-(3-fluoro-2-methylbutyl)-2-N-propylpenta-1,4-diene-2,4-diamine is C=C(CC(=C)NCC(C)C(C)F)NCCC.

What is the InChIKey of 4-N-(3-fluoro-2-methylbutyl)-2-N-propylpenta-1,4-diene-2,4-diamine?

The InChIKey is ZGNGNIJHFJOEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25FN2/c1-6-7-15-11(3)8-12(4)16-9-10(2)13(5)14/h10,13,15-16H,3-4,6-9H2,1-2,5H3.

What are the key properties of 4-N-(3-fluoro-2-methylbutyl)-2-N-propylpenta-1,4-diene-2,4-diamine?

4-N-(3-fluoro-2-methylbutyl)-2-N-propylpenta-1,4-diene-2,4-diamine has a molecular weight of 228.35 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(3-fluoro-2-methylbutyl)-2-N-propylpenta-1,4-diene-2,4-diamine is sourced from PubChem (CID 130242921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130242921 — identifiers, structure, computed properties (public domain)

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