N-[4-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propylphenoxy]butoxy]propan-2-imine

C19H26BrCl2NO3 — CID 22963635

IUPACN-[4-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propylphenoxy]butoxy]propan-2-imine
SMILESCCCc1cc(OCC=C(Cl)Cl)cc(Br)c1OCCCCON=C(C)C
InChIInChI=1S/C19H26BrCl2NO3/c1-4-7-15-12-16(24-11-8-18(21)22)13-17(20)19(15)25-9-5-6-10-26-23-14(2)3/h8,12-13H,4-7,9-11H2,1-3H3
InChIKeyJKRYIAZJWSLNJD-UHFFFAOYSA-N
MW467.23 g/mol
LogP6.67
Rot. Bonds12

About N-[4-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propylphenoxy]butoxy]propan-2-imine

N-[4-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propylphenoxy]butoxy]propan-2-imine (PubChem CID 22963635) has the molecular formula C19H26BrCl2NO3 and a molecular weight of 467.23 g/mol. Its IUPAC name is N-[4-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propylphenoxy]butoxy]propan-2-imine.

Molecular Properties

Compound NameN-[4-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propylphenoxy]butoxy]propan-2-imine
PubChem CID22963635
Molecular FormulaC19H26BrCl2NO3
Molecular Weight467.23 g/mol
Exact Mass465.05
IUPAC NameN-[4-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propylphenoxy]butoxy]propan-2-imine
SMILESCCCc1cc(OCC=C(Cl)Cl)cc(Br)c1OCCCCON=C(C)C
InChIInChI=1S/C19H26BrCl2NO3/c1-4-7-15-12-16(24-11-8-18(21)22)13-17(20)19(15)25-9-5-6-10-26-23-14(2)3/h8,12-13H,4-7,9-11H2,1-3H3
InChIKeyJKRYIAZJWSLNJD-UHFFFAOYSA-N
XLogP6.67
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.23
LogP ≤ 56.67
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-[4-[4-(3,3-dichloroprop-2-enoxy)-2-fluoro-6-propylphenoxy]butoxy]propan-2-imine
CID 22963707
N-[4-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]butoxy]propan-2-imine
CID 22963632
N-[3-[2-bromo-6-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]propan-2-imine
CID 22963515
N-[3-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]propoxy]propan-2-imine
CID 22963509
N-[7-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propan-2-ylphenoxy]heptoxy]propan-2-imine
CID 22964003
N-[4-[2-chloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-6-propylphenoxy]butoxy]propan-2-imine
CID 22963662
N-[7-[2-chloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-6-propylphenoxy]heptoxy]propan-2-imine
CID 22964033
N-[3-[2,6-dibromo-4-(3,3-dibromoprop-2-enoxy)phenoxy]propoxy]propan-2-imine
CID 22963493
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-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]propan-2-imine
CID 22963651
N-[4-[2-bromo-4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-6-chlorophenoxy]butoxy]propan-2-imine
CID 22963636

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propylphenoxy]butoxy]propan-2-imine?
The IUPAC name of N-[4-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propylphenoxy]butoxy]propan-2-imine (CID 22963635) is N-[4-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propylphenoxy]butoxy]propan-2-imine.
What is the SMILES notation for N-[4-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propylphenoxy]butoxy]propan-2-imine?
The canonical SMILES for N-[4-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propylphenoxy]butoxy]propan-2-imine is CCCc1cc(OCC=C(Cl)Cl)cc(Br)c1OCCCCON=C(C)C.
What is the InChIKey of N-[4-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propylphenoxy]butoxy]propan-2-imine?
The InChIKey is JKRYIAZJWSLNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrCl2NO3/c1-4-7-15-12-16(24-11-8-18(21)22)13-17(20)19(15)25-9-5-6-10-26-23-14(2)3/h8,12-13H,4-7,9-11H2,1-3H3.
What are the key properties of N-[4-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propylphenoxy]butoxy]propan-2-imine?
N-[4-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propylphenoxy]butoxy]propan-2-imine has a molecular weight of 467.23 g/mol, XLogP of 6.67, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propylphenoxy]butoxy]propan-2-imine is sourced from PubChem (CID 22963635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).