3-[5-[(dimethylamino)methyl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine

C22H29FN2O — CID 72792495

IUPAC3-[5-[(dimethylamino)methyl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(CN(C)C)ccc21
InChIInChI=1S/C22H29FN2O/c1-24(2)13-5-12-22(19-7-9-20(23)10-8-19)21-11-6-17(15-25(3)4)14-18(21)16-26-22/h6-11,14H,5,12-13,15-16H2,1-4H3
InChIKeyLCSGAWOOXVASDT-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.00
Rot. Bonds7

About 3-[5-[(dimethylamino)methyl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine

3-[5-[(dimethylamino)methyl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 72792495) has the molecular formula C22H29FN2O and a molecular weight of 356.49 g/mol. Its IUPAC name is 3-[5-[(dimethylamino)methyl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[5-[(dimethylamino)methyl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID72792495
Molecular FormulaC22H29FN2O
Molecular Weight356.49 g/mol
Exact Mass356.23
IUPAC Name3-[5-[(dimethylamino)methyl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(CN(C)C)ccc21
InChIInChI=1S/C22H29FN2O/c1-24(2)13-5-12-22(19-7-9-20(23)10-8-19)21-11-6-17(15-25(3)4)14-18(21)16-26-22/h6-11,14H,5,12-13,15-16H2,1-4H3
InChIKeyLCSGAWOOXVASDT-UHFFFAOYSA-N
XLogP4.00
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(dimethylamino)methyl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[5-[(dimethylamino)methyl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (CID 72792495) is 3-[5-[(dimethylamino)methyl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[5-[(dimethylamino)methyl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[5-[(dimethylamino)methyl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(CN(C)C)ccc21.
What is the InChIKey of 3-[5-[(dimethylamino)methyl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is LCSGAWOOXVASDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O/c1-24(2)13-5-12-22(19-7-9-20(23)10-8-19)21-11-6-17(15-25(3)4)14-18(21)16-26-22/h6-11,14H,5,12-13,15-16H2,1-4H3.
What are the key properties of 3-[5-[(dimethylamino)methyl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
3-[5-[(dimethylamino)methyl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 356.49 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(dimethylamino)methyl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 72792495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).