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

C18H23Cl4NO3 — CID 56998821

IUPACN-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-3-methylbut-2-en-2-amine
SMILESCC(C)=C(C)NOCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=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
InChIKeySQFASRNLOYUKCJ-UHFFFAOYSA-N
MW443.20 g/mol
LogP6.69
Rot. Bonds11

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 NameN-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-3-methylbut-2-en-2-amine
PubChem CID56998821
Molecular FormulaC18H23Cl4NO3
Molecular Weight443.20 g/mol
Exact Mass441.04
IUPAC NameN-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-3-methylbut-2-en-2-amine
SMILESCC(C)=C(C)NOCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=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
InChIKeySQFASRNLOYUKCJ-UHFFFAOYSA-N
XLogP6.69
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.20
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).