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

C18H23Cl4NO3 — CID 56998821

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

N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-3-methylbut-2-en-2-amine (PubChem CID 56998821) has the molecular formula C18H23Cl4NO3 and a molecular weight of 443.20 g/mol. Its IUPAC name is N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-3-methylbut-2-en-2-amine.

Molecular Properties

• Compound Name: N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-3-methylbut-2-en-2-amine
• PubChem CID: 56998821
• Molecular Formula: C18H23Cl4NO3
• Molecular Weight: 443.20 g/mol
• Exact Mass: 441.04
• IUPAC Name: N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-3-methylbut-2-en-2-amine
• SMILES: CC(C)=C(C)NOCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
• InChI: InChI=1S/C18H23Cl4NO3/c1-12(2)13(3)23-26-8-5-4-7-25-18-15(19)10-14(11-16(18)20)24-9-6-17(21)22/h6,10-11,23H,4-5,7-9H2,1-3H3
• InChIKey: SQFASRNLOYUKCJ-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.20
LogP ≤ 5	6.69
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]-3-methylbut-2-en-2-amine?

The IUPAC name of N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-3-methylbut-2-en-2-amine (CID 56998821) is N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-3-methylbut-2-en-2-amine.

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

The canonical SMILES for N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-3-methylbut-2-en-2-amine is CC(C)=C(C)NOCCCCOc1c(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]-3-methylbut-2-en-2-amine?

The InChIKey is SQFASRNLOYUKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl4NO3/c1-12(2)13(3)23-26-8-5-4-7-25-18-15(19)10-14(11-16(18)20)24-9-6-17(21)22/h6,10-11,23H,4-5,7-9H2,1-3H3.

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

N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-3-methylbut-2-en-2-amine has a molecular weight of 443.20 g/mol, XLogP of 6.69, 11 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]-3-methylbut-2-en-2-amine is sourced from PubChem (CID 56998821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).