N-benzyl-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-1-amine

C24H22FNO2 — CID 70131417

IUPACN-benzyl-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-1-amine
SMILESFc1ccc2c(-c3ccc(OCCCNCc4ccccc4)cc3)occ2c1
InChIInChI=1S/C24H22FNO2/c25-21-9-12-23-20(15-21)17-28-24(23)19-7-10-22(11-8-19)27-14-4-13-26-16-18-5-2-1-3-6-18/h1-3,5-12,15,17,26H,4,13-14,16H2
InChIKeyONNWBAOVDMGSLN-UHFFFAOYSA-N
MW375.44 g/mol
LogP5.80
Rot. Bonds8

About N-benzyl-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-1-amine

N-benzyl-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-1-amine (PubChem CID 70131417) has the molecular formula C24H22FNO2 and a molecular weight of 375.44 g/mol. Its IUPAC name is N-benzyl-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-1-amine
PubChem CID70131417
Molecular FormulaC24H22FNO2
Molecular Weight375.44 g/mol
Exact Mass375.16
IUPAC NameN-benzyl-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-1-amine
SMILESFc1ccc2c(-c3ccc(OCCCNCc4ccccc4)cc3)occ2c1
InChIInChI=1S/C24H22FNO2/c25-21-9-12-23-20(15-21)17-28-24(23)19-7-10-22(11-8-19)27-14-4-13-26-16-18-5-2-1-3-6-18/h1-3,5-12,15,17,26H,4,13-14,16H2
InChIKeyONNWBAOVDMGSLN-UHFFFAOYSA-N
XLogP5.80
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.44
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-1-amine?
The IUPAC name of N-benzyl-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-1-amine (CID 70131417) is N-benzyl-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-1-amine.
What is the SMILES notation for N-benzyl-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-1-amine?
The canonical SMILES for N-benzyl-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-1-amine is Fc1ccc2c(-c3ccc(OCCCNCc4ccccc4)cc3)occ2c1.
What is the InChIKey of N-benzyl-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-1-amine?
The InChIKey is ONNWBAOVDMGSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO2/c25-21-9-12-23-20(15-21)17-28-24(23)19-7-10-22(11-8-19)27-14-4-13-26-16-18-5-2-1-3-6-18/h1-3,5-12,15,17,26H,4,13-14,16H2.
What are the key properties of N-benzyl-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-1-amine?
N-benzyl-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-1-amine has a molecular weight of 375.44 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-1-amine is sourced from PubChem (CID 70131417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).