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

C25H27FN2O — CID 72792490

IUPAC4-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]aniline
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3ccc(N)cc3)ccc21
InChIInChI=1S/C25H27FN2O/c1-28(2)15-3-14-25(21-7-9-22(26)10-8-21)24-13-6-19(16-20(24)17-29-25)18-4-11-23(27)12-5-18/h4-13,16H,3,14-15,17,27H2,1-2H3
InChIKeyHBJSMFYRIUQMKB-UHFFFAOYSA-N
MW390.50 g/mol
LogP5.19
Rot. Bonds6

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

4-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]aniline (PubChem CID 72792490) has the molecular formula C25H27FN2O and a molecular weight of 390.50 g/mol. Its IUPAC name is 4-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]aniline.

Molecular Properties

Compound Name4-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]aniline
PubChem CID72792490
Molecular FormulaC25H27FN2O
Molecular Weight390.50 g/mol
Exact Mass390.21
IUPAC Name4-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]aniline
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3ccc(N)cc3)ccc21
InChIInChI=1S/C25H27FN2O/c1-28(2)15-3-14-25(21-7-9-22(26)10-8-21)24-13-6-19(16-20(24)17-29-25)18-4-11-23(27)12-5-18/h4-13,16H,3,14-15,17,27H2,1-2H3
InChIKeyHBJSMFYRIUQMKB-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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Related Compounds

CID 11472927
CID 11472927
CID 46913908
CID 46913908
CID 72792488
CID 72792488
CID 72792489
CID 72792489
CID 72793616
CID 72793616
CID 72793659
CID 72793659
CID 122180523
CID 122180523
CID 122180526
CID 122180526
CID 10935933
CID 10935933
CID 16655924
CID 16655924
CID 20670082
CID 20670082
CID 20759250
CID 20759250

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]aniline?
The IUPAC name of 4-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]aniline (CID 72792490) is 4-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]aniline.
What is the SMILES notation for 4-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]aniline?
The canonical SMILES for 4-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]aniline is CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3ccc(N)cc3)ccc21.
What is the InChIKey of 4-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]aniline?
The InChIKey is HBJSMFYRIUQMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O/c1-28(2)15-3-14-25(21-7-9-22(26)10-8-21)24-13-6-19(16-20(24)17-29-25)18-4-11-23(27)12-5-18/h4-13,16H,3,14-15,17,27H2,1-2H3.
What are the key properties of 4-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]aniline?
4-[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 4-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]aniline is sourced from PubChem (CID 72792490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).