N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]but-1-en-1-amine

C17H21Cl4NO3 — CID 57194657

About N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]but-1-en-1-amine

N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]but-1-en-1-amine (PubChem CID 57194657) has the molecular formula C17H21Cl4NO3 and a molecular weight of 429.17 g/mol. Its IUPAC name is N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]but-1-en-1-amine.

Molecular Properties

• Compound Name: N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]but-1-en-1-amine
• PubChem CID: 57194657
• Molecular Formula: C17H21Cl4NO3
• Molecular Weight: 429.17 g/mol
• Exact Mass: 427.03
• IUPAC Name: N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]but-1-en-1-amine
• SMILES: CCC=CNOCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
• InChI: InChI=1S/C17H21Cl4NO3/c1-2-3-7-22-25-9-5-4-8-24-17-14(18)11-13(12-15(17)19)23-10-6-16(20)21/h3,6-7,11-12,22H,2,4-5,8-10H2,1H3
• InChIKey: TXKYQBHLLCGJAS-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.17
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]but-1-en-1-amine?

The IUPAC name of N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]but-1-en-1-amine (CID 57194657) is N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]but-1-en-1-amine.

What is the SMILES notation for N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]but-1-en-1-amine?

The canonical SMILES for N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]but-1-en-1-amine is CCC=CNOCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl.

What is the InChIKey of N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]but-1-en-1-amine?

The InChIKey is TXKYQBHLLCGJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl4NO3/c1-2-3-7-22-25-9-5-4-8-24-17-14(18)11-13(12-15(17)19)23-10-6-16(20)21/h3,6-7,11-12,22H,2,4-5,8-10H2,1H3.

What are the key properties of N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]but-1-en-1-amine?

N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]but-1-en-1-amine has a molecular weight of 429.17 g/mol, XLogP of 6.30, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]but-1-en-1-amine is sourced from PubChem (CID 57194657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).