3-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]aniline

C25H27FN2O — CID 46913908

IUPAC3-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]aniline
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3cccc(N)c3)ccc21
InChIInChI=1S/C25H27FN2O/c1-28(2)14-4-13-25(21-8-10-22(26)11-9-21)24-12-7-19(15-20(24)17-29-25)18-5-3-6-23(27)16-18/h3,5-12,15-16H,4,13-14,17,27H2,1-2H3
InChIKeyKDRRURQANSXWJL-UHFFFAOYSA-N
MW390.50 g/mol
LogP5.19
Rot. Bonds6

About 3-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]aniline

3-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]aniline (PubChem CID 46913908) has the molecular formula C25H27FN2O and a molecular weight of 390.50 g/mol. Its IUPAC name is 3-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]aniline.

Molecular Properties

Compound Name3-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]aniline
PubChem CID46913908
Molecular FormulaC25H27FN2O
Molecular Weight390.50 g/mol
Exact Mass390.21
IUPAC Name3-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]aniline
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3cccc(N)c3)ccc21
InChIInChI=1S/C25H27FN2O/c1-28(2)14-4-13-25(21-8-10-22(26)11-9-21)24-12-7-19(15-20(24)17-29-25)18-5-3-6-23(27)16-18/h3,5-12,15-16H,4,13-14,17,27H2,1-2H3
InChIKeyKDRRURQANSXWJL-UHFFFAOYSA-N
XLogP5.19
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.50
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]aniline?
The IUPAC name of 3-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]aniline (CID 46913908) is 3-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]aniline.
What is the SMILES notation for 3-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]aniline?
The canonical SMILES for 3-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]aniline is CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3cccc(N)c3)ccc21.
What is the InChIKey of 3-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]aniline?
The InChIKey is KDRRURQANSXWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O/c1-28(2)14-4-13-25(21-8-10-22(26)11-9-21)24-12-7-19(15-20(24)17-29-25)18-5-3-6-23(27)16-18/h3,5-12,15-16H,4,13-14,17,27H2,1-2H3.
What are the key properties of 3-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]aniline?
3-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]aniline has a molecular weight of 390.50 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]aniline is sourced from PubChem (CID 46913908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).