1-[4-ethyl-3-(3-methylbut-2-en-2-yl)phenyl]-N-[(4-fluorophenyl)methyl]ethenamine

C22H26FN — CID 89285429

IUPAC1-[4-ethyl-3-(3-methylbut-2-en-2-yl)phenyl]-N-[(4-fluorophenyl)methyl]ethenamine
SMILESC=C(NCc1ccc(F)cc1)c1ccc(CC)c(C(C)=C(C)C)c1
InChIInChI=1S/C22H26FN/c1-6-19-9-10-20(13-22(19)16(4)15(2)3)17(5)24-14-18-7-11-21(23)12-8-18/h7-13,24H,5-6,14H2,1-4H3
InChIKeyJNHNSRMMEDCIAW-UHFFFAOYSA-N
MW323.46 g/mol
LogP5.96
Rot. Bonds6

About 1-[4-ethyl-3-(3-methylbut-2-en-2-yl)phenyl]-N-[(4-fluorophenyl)methyl]ethenamine

1-[4-ethyl-3-(3-methylbut-2-en-2-yl)phenyl]-N-[(4-fluorophenyl)methyl]ethenamine (PubChem CID 89285429) has the molecular formula C22H26FN and a molecular weight of 323.46 g/mol. Its IUPAC name is 1-[4-ethyl-3-(3-methylbut-2-en-2-yl)phenyl]-N-[(4-fluorophenyl)methyl]ethenamine.

Molecular Properties

Compound Name1-[4-ethyl-3-(3-methylbut-2-en-2-yl)phenyl]-N-[(4-fluorophenyl)methyl]ethenamine
PubChem CID89285429
Molecular FormulaC22H26FN
Molecular Weight323.46 g/mol
Exact Mass323.20
IUPAC Name1-[4-ethyl-3-(3-methylbut-2-en-2-yl)phenyl]-N-[(4-fluorophenyl)methyl]ethenamine
SMILESC=C(NCc1ccc(F)cc1)c1ccc(CC)c(C(C)=C(C)C)c1
InChIInChI=1S/C22H26FN/c1-6-19-9-10-20(13-22(19)16(4)15(2)3)17(5)24-14-18-7-11-21(23)12-8-18/h7-13,24H,5-6,14H2,1-4H3
InChIKeyJNHNSRMMEDCIAW-UHFFFAOYSA-N
XLogP5.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.46
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[4-ethyl-3-(3-methylbut-2-en-2-yl)phenyl]-N-[(4-fluorophenyl)methyl]ethenamine?
The IUPAC name of 1-[4-ethyl-3-(3-methylbut-2-en-2-yl)phenyl]-N-[(4-fluorophenyl)methyl]ethenamine (CID 89285429) is 1-[4-ethyl-3-(3-methylbut-2-en-2-yl)phenyl]-N-[(4-fluorophenyl)methyl]ethenamine.
What is the SMILES notation for 1-[4-ethyl-3-(3-methylbut-2-en-2-yl)phenyl]-N-[(4-fluorophenyl)methyl]ethenamine?
The canonical SMILES for 1-[4-ethyl-3-(3-methylbut-2-en-2-yl)phenyl]-N-[(4-fluorophenyl)methyl]ethenamine is C=C(NCc1ccc(F)cc1)c1ccc(CC)c(C(C)=C(C)C)c1.
What is the InChIKey of 1-[4-ethyl-3-(3-methylbut-2-en-2-yl)phenyl]-N-[(4-fluorophenyl)methyl]ethenamine?
The InChIKey is JNHNSRMMEDCIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN/c1-6-19-9-10-20(13-22(19)16(4)15(2)3)17(5)24-14-18-7-11-21(23)12-8-18/h7-13,24H,5-6,14H2,1-4H3.
What are the key properties of 1-[4-ethyl-3-(3-methylbut-2-en-2-yl)phenyl]-N-[(4-fluorophenyl)methyl]ethenamine?
1-[4-ethyl-3-(3-methylbut-2-en-2-yl)phenyl]-N-[(4-fluorophenyl)methyl]ethenamine has a molecular weight of 323.46 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethyl-3-(3-methylbut-2-en-2-yl)phenyl]-N-[(4-fluorophenyl)methyl]ethenamine is sourced from PubChem (CID 89285429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).