N-[4-(3-bromo-2-ethyl-6-methyl-4-prop-2-enoxyphenoxy)butoxy]propan-2-imine

C19H28BrNO3 — CID 22963738

IUPACN-[4-(3-bromo-2-ethyl-6-methyl-4-prop-2-enoxyphenoxy)butoxy]propan-2-imine
SMILESC=CCOc1cc(C)c(OCCCCON=C(C)C)c(CC)c1Br
InChIInChI=1S/C19H28BrNO3/c1-6-10-22-17-13-15(5)19(16(7-2)18(17)20)23-11-8-9-12-24-21-14(3)4/h6,13H,1,7-12H2,2-5H3
InChIKeyCJQLPLINXRPIHP-UHFFFAOYSA-N
MW398.34 g/mol
LogP5.46
Rot. Bonds11

About N-[4-(3-bromo-2-ethyl-6-methyl-4-prop-2-enoxyphenoxy)butoxy]propan-2-imine

N-[4-(3-bromo-2-ethyl-6-methyl-4-prop-2-enoxyphenoxy)butoxy]propan-2-imine (PubChem CID 22963738) has the molecular formula C19H28BrNO3 and a molecular weight of 398.34 g/mol. Its IUPAC name is N-[4-(3-bromo-2-ethyl-6-methyl-4-prop-2-enoxyphenoxy)butoxy]propan-2-imine.

Molecular Properties

Compound NameN-[4-(3-bromo-2-ethyl-6-methyl-4-prop-2-enoxyphenoxy)butoxy]propan-2-imine
PubChem CID22963738
Molecular FormulaC19H28BrNO3
Molecular Weight398.34 g/mol
Exact Mass397.13
IUPAC NameN-[4-(3-bromo-2-ethyl-6-methyl-4-prop-2-enoxyphenoxy)butoxy]propan-2-imine
SMILESC=CCOc1cc(C)c(OCCCCON=C(C)C)c(CC)c1Br
InChIInChI=1S/C19H28BrNO3/c1-6-10-22-17-13-15(5)19(16(7-2)18(17)20)23-11-8-9-12-24-21-14(3)4/h6,13H,1,7-12H2,2-5H3
InChIKeyCJQLPLINXRPIHP-UHFFFAOYSA-N
XLogP5.46
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.34
LogP ≤ 55.46
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': 'isolated_alkene', '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-(3-bromo-2-ethyl-6-methyl-4-prop-2-enoxyphenoxy)butoxy]propan-2-imine?
The IUPAC name of N-[4-(3-bromo-2-ethyl-6-methyl-4-prop-2-enoxyphenoxy)butoxy]propan-2-imine (CID 22963738) is N-[4-(3-bromo-2-ethyl-6-methyl-4-prop-2-enoxyphenoxy)butoxy]propan-2-imine.
What is the SMILES notation for N-[4-(3-bromo-2-ethyl-6-methyl-4-prop-2-enoxyphenoxy)butoxy]propan-2-imine?
The canonical SMILES for N-[4-(3-bromo-2-ethyl-6-methyl-4-prop-2-enoxyphenoxy)butoxy]propan-2-imine is C=CCOc1cc(C)c(OCCCCON=C(C)C)c(CC)c1Br.
What is the InChIKey of N-[4-(3-bromo-2-ethyl-6-methyl-4-prop-2-enoxyphenoxy)butoxy]propan-2-imine?
The InChIKey is CJQLPLINXRPIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrNO3/c1-6-10-22-17-13-15(5)19(16(7-2)18(17)20)23-11-8-9-12-24-21-14(3)4/h6,13H,1,7-12H2,2-5H3.
What are the key properties of N-[4-(3-bromo-2-ethyl-6-methyl-4-prop-2-enoxyphenoxy)butoxy]propan-2-imine?
N-[4-(3-bromo-2-ethyl-6-methyl-4-prop-2-enoxyphenoxy)butoxy]propan-2-imine has a molecular weight of 398.34 g/mol, XLogP of 5.46, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromo-2-ethyl-6-methyl-4-prop-2-enoxyphenoxy)butoxy]propan-2-imine is sourced from PubChem (CID 22963738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).