4-[[[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]methyl]-N,N-dimethylaniline

C22H25FN2O — CID 4601533

IUPAC4-[[[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(CNCCC(c2ccc(F)cc2)c2ccco2)cc1
InChIInChI=1S/C22H25FN2O/c1-25(2)20-11-5-17(6-12-20)16-24-14-13-21(22-4-3-15-26-22)18-7-9-19(23)10-8-18/h3-12,15,21,24H,13-14,16H2,1-2H3
InChIKeyIFRIJXPBIJQSSL-UHFFFAOYSA-N
MW352.45 g/mol
LogP4.80
Rot. Bonds8

About 4-[[[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]methyl]-N,N-dimethylaniline

4-[[[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]methyl]-N,N-dimethylaniline (PubChem CID 4601533) has the molecular formula C22H25FN2O and a molecular weight of 352.45 g/mol. Its IUPAC name is 4-[[[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]methyl]-N,N-dimethylaniline
PubChem CID4601533
Molecular FormulaC22H25FN2O
Molecular Weight352.45 g/mol
Exact Mass352.20
IUPAC Name4-[[[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(CNCCC(c2ccc(F)cc2)c2ccco2)cc1
InChIInChI=1S/C22H25FN2O/c1-25(2)20-11-5-17(6-12-20)16-24-14-13-21(22-4-3-15-26-22)18-7-9-19(23)10-8-18/h3-12,15,21,24H,13-14,16H2,1-2H3
InChIKeyIFRIJXPBIJQSSL-UHFFFAOYSA-N
XLogP4.80
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]methyl]-N,N-dimethylaniline (CID 4601533) is 4-[[[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]methyl]-N,N-dimethylaniline is CN(C)c1ccc(CNCCC(c2ccc(F)cc2)c2ccco2)cc1.
What is the InChIKey of 4-[[[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]methyl]-N,N-dimethylaniline?
The InChIKey is IFRIJXPBIJQSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O/c1-25(2)20-11-5-17(6-12-20)16-24-14-13-21(22-4-3-15-26-22)18-7-9-19(23)10-8-18/h3-12,15,21,24H,13-14,16H2,1-2H3.
What are the key properties of 4-[[[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]methyl]-N,N-dimethylaniline?
4-[[[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]methyl]-N,N-dimethylaniline has a molecular weight of 352.45 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 4601533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).