N-[2-[3-[2,6-dibromo-4-(3,3-dibromoprop-2-enoxy)phenoxy]propoxy]ethoxy]propan-2-imine

C17H21Br4NO4 — CID 22963380

IUPACN-[2-[3-[2,6-dibromo-4-(3,3-dibromoprop-2-enoxy)phenoxy]propoxy]ethoxy]propan-2-imine
SMILESCC(C)=NOCCOCCCOc1c(Br)cc(OCC=C(Br)Br)cc1Br
InChIInChI=1S/C17H21Br4NO4/c1-12(2)22-26-9-8-23-5-3-6-25-17-14(18)10-13(11-15(17)19)24-7-4-16(20)21/h4,10-11H,3,5-9H2,1-2H3
InChIKeyLILKUBVKUXHINY-UHFFFAOYSA-N
MW622.97 g/mol
LogP6.42
Rot. Bonds12

About N-[2-[3-[2,6-dibromo-4-(3,3-dibromoprop-2-enoxy)phenoxy]propoxy]ethoxy]propan-2-imine

N-[2-[3-[2,6-dibromo-4-(3,3-dibromoprop-2-enoxy)phenoxy]propoxy]ethoxy]propan-2-imine (PubChem CID 22963380) has the molecular formula C17H21Br4NO4 and a molecular weight of 622.97 g/mol. Its IUPAC name is N-[2-[3-[2,6-dibromo-4-(3,3-dibromoprop-2-enoxy)phenoxy]propoxy]ethoxy]propan-2-imine.

Molecular Properties

Compound NameN-[2-[3-[2,6-dibromo-4-(3,3-dibromoprop-2-enoxy)phenoxy]propoxy]ethoxy]propan-2-imine
PubChem CID22963380
Molecular FormulaC17H21Br4NO4
Molecular Weight622.97 g/mol
Exact Mass618.82
IUPAC NameN-[2-[3-[2,6-dibromo-4-(3,3-dibromoprop-2-enoxy)phenoxy]propoxy]ethoxy]propan-2-imine
SMILESCC(C)=NOCCOCCCOc1c(Br)cc(OCC=C(Br)Br)cc1Br
InChIInChI=1S/C17H21Br4NO4/c1-12(2)22-26-9-8-23-5-3-6-25-17-14(18)10-13(11-15(17)19)24-7-4-16(20)21/h4,10-11H,3,5-9H2,1-2H3
InChIKeyLILKUBVKUXHINY-UHFFFAOYSA-N
XLogP6.42
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.97
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[3-[2,6-dibromo-4-(3,3-dibromoprop-2-enoxy)phenoxy]propoxy]propan-2-imine
CID 22963493
N-[6-[2-bromo-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]hexoxy]propan-2-imine
CID 22963879
N-[3-[2-bromo-6-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]propan-2-imine
CID 22963515
N-[2-[4-(3,3-dibromoprop-2-enoxy)-2,6-difluorophenoxy]ethoxy]propan-2-imine
CID 22963408
N-[7-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethoxyphenoxy]heptoxy]propan-2-imine
CID 22964038
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-6-chloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]butoxy]propan-2-imine
CID 22963639
N-[4-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]butoxy]propan-2-imine
CID 22963632
N-[7-[2-chloro-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine
CID 22964013
N-[4-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-methylphenoxy]butoxy]propan-2-imine
CID 22963690
2-[2,6-dibromo-4-(3,3-dibromoprop-2-enoxy)phenoxy]ethanamine
CID 22006865

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2,6-dibromo-4-(3,3-dibromoprop-2-enoxy)phenoxy]propoxy]ethoxy]propan-2-imine?
The IUPAC name of N-[2-[3-[2,6-dibromo-4-(3,3-dibromoprop-2-enoxy)phenoxy]propoxy]ethoxy]propan-2-imine (CID 22963380) is N-[2-[3-[2,6-dibromo-4-(3,3-dibromoprop-2-enoxy)phenoxy]propoxy]ethoxy]propan-2-imine.
What is the SMILES notation for N-[2-[3-[2,6-dibromo-4-(3,3-dibromoprop-2-enoxy)phenoxy]propoxy]ethoxy]propan-2-imine?
The canonical SMILES for N-[2-[3-[2,6-dibromo-4-(3,3-dibromoprop-2-enoxy)phenoxy]propoxy]ethoxy]propan-2-imine is CC(C)=NOCCOCCCOc1c(Br)cc(OCC=C(Br)Br)cc1Br.
What is the InChIKey of N-[2-[3-[2,6-dibromo-4-(3,3-dibromoprop-2-enoxy)phenoxy]propoxy]ethoxy]propan-2-imine?
The InChIKey is LILKUBVKUXHINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Br4NO4/c1-12(2)22-26-9-8-23-5-3-6-25-17-14(18)10-13(11-15(17)19)24-7-4-16(20)21/h4,10-11H,3,5-9H2,1-2H3.
What are the key properties of N-[2-[3-[2,6-dibromo-4-(3,3-dibromoprop-2-enoxy)phenoxy]propoxy]ethoxy]propan-2-imine?
N-[2-[3-[2,6-dibromo-4-(3,3-dibromoprop-2-enoxy)phenoxy]propoxy]ethoxy]propan-2-imine has a molecular weight of 622.97 g/mol, XLogP of 6.42, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2,6-dibromo-4-(3,3-dibromoprop-2-enoxy)phenoxy]propoxy]ethoxy]propan-2-imine is sourced from PubChem (CID 22963380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).