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

C20H25FN2O — CID 11472927

IUPAC3-[5-(aminomethyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(CN)ccc21
InChIInChI=1S/C20H25FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,13-14,22H2,1-2H3
InChIKeyADGFGICBGFREFM-UHFFFAOYSA-N
MW328.43 g/mol
LogP3.40
Rot. Bonds6

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

3-[5-(aminomethyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 11472927) has the molecular formula C20H25FN2O and a molecular weight of 328.43 g/mol. Its IUPAC name is 3-[5-(aminomethyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(aminomethyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID11472927
Molecular FormulaC20H25FN2O
Molecular Weight328.43 g/mol
Exact Mass328.20
IUPAC Name3-[5-(aminomethyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(CN)ccc21
InChIInChI=1S/C20H25FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,13-14,22H2,1-2H3
InChIKeyADGFGICBGFREFM-UHFFFAOYSA-N
XLogP3.40
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Escitalopram
CID 146570
Citalopram
CID 2771
Citalopram Hydrobromide
CID 77995
Didesmethylcitalopram
CID 162976
Citalopram N-oxide
CID 10068142
Desmethylcitalopram
CID 162180
Talopram
CID 23573
(-)-Citalopram
CID 6101829
Desmethylescitalopram
CID 11255350
1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarboxamide
CID 10193515
Piperidine derivative 1
CID 72792768
1''-[4-Fluorobenzyl]-3H-spiro[[2]benzofuran-1,4''piperidine]
CID 44574529

Frequently Asked Questions

What is the IUPAC name of 3-[5-(aminomethyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[5-(aminomethyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (CID 11472927) is 3-[5-(aminomethyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[5-(aminomethyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[5-(aminomethyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(CN)ccc21.
What is the InChIKey of 3-[5-(aminomethyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is ADGFGICBGFREFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,13-14,22H2,1-2H3.
What are the key properties of 3-[5-(aminomethyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
3-[5-(aminomethyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 328.43 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(aminomethyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 11472927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).