N-[3-[2-bromo-6-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]propan-2-imine

C15H17BrCl3NO3 — CID 22963515

IUPACN-[3-[2-bromo-6-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]propan-2-imine
SMILESCC(C)=NOCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Br
InChIInChI=1S/C15H17BrCl3NO3/c1-10(2)20-23-6-3-5-22-15-12(16)8-11(9-13(15)17)21-7-4-14(18)19/h4,8-9H,3,5-7H2,1-2H3
InChIKeyQIXXLEOWARDOHZ-UHFFFAOYSA-N
MW445.57 g/mol
LogP5.98
Rot. Bonds9

About N-[3-[2-bromo-6-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]propan-2-imine

N-[3-[2-bromo-6-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]propan-2-imine (PubChem CID 22963515) has the molecular formula C15H17BrCl3NO3 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[3-[2-bromo-6-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]propan-2-imine.

Molecular Properties

Compound NameN-[3-[2-bromo-6-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]propan-2-imine
PubChem CID22963515
Molecular FormulaC15H17BrCl3NO3
Molecular Weight445.57 g/mol
Exact Mass442.95
IUPAC NameN-[3-[2-bromo-6-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]propan-2-imine
SMILESCC(C)=NOCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Br
InChIInChI=1S/C15H17BrCl3NO3/c1-10(2)20-23-6-3-5-22-15-12(16)8-11(9-13(15)17)21-7-4-14(18)19/h4,8-9H,3,5-7H2,1-2H3
InChIKeyQIXXLEOWARDOHZ-UHFFFAOYSA-N
XLogP5.98
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine
CID 18429919
N-[4-[2-bromo-6-chloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]butoxy]propan-2-imine
CID 22963639
N-[3-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]propoxy]propan-2-imine
CID 22963509
N-[4-[2-bromo-4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-6-chlorophenoxy]butoxy]propan-2-imine
CID 22963636
N-[4-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]butoxy]propan-2-imine
CID 22963632
N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]propan-2-imine
CID 22963651
N-[3-[2,6-dibromo-4-(3,3-dibromoprop-2-enoxy)phenoxy]propoxy]propan-2-imine
CID 22963493
N-[7-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine
CID 22964020
N-[4-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propylphenoxy]butoxy]propan-2-imine
CID 22963635
N-[7-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propan-2-ylphenoxy]heptoxy]propan-2-imine
CID 22964003
N-[5-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]pentoxy]propan-2-imine
CID 23379674
(E)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-3,3-dimethylbutan-2-imine
CID 18429411

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-bromo-6-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]propan-2-imine?
The IUPAC name of N-[3-[2-bromo-6-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]propan-2-imine (CID 22963515) is N-[3-[2-bromo-6-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]propan-2-imine.
What is the SMILES notation for N-[3-[2-bromo-6-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]propan-2-imine?
The canonical SMILES for N-[3-[2-bromo-6-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]propan-2-imine is CC(C)=NOCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Br.
What is the InChIKey of N-[3-[2-bromo-6-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]propan-2-imine?
The InChIKey is QIXXLEOWARDOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrCl3NO3/c1-10(2)20-23-6-3-5-22-15-12(16)8-11(9-13(15)17)21-7-4-14(18)19/h4,8-9H,3,5-7H2,1-2H3.
What are the key properties of N-[3-[2-bromo-6-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]propan-2-imine?
N-[3-[2-bromo-6-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]propan-2-imine has a molecular weight of 445.57 g/mol, XLogP of 5.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-bromo-6-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]propan-2-imine is sourced from PubChem (CID 22963515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).