3-[4-(1-benzofuran-2-yl)phenoxy]-N,N-diethylpropan-1-amine

C21H25NO2 — CID 10064795

IUPAC3-[4-(1-benzofuran-2-yl)phenoxy]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCOc1ccc(-c2cc3ccccc3o2)cc1
InChIInChI=1S/C21H25NO2/c1-3-22(4-2)14-7-15-23-19-12-10-17(11-13-19)21-16-18-8-5-6-9-20(18)24-21/h5-6,8-13,16H,3-4,7,14-15H2,1-2H3
InChIKeyLLVGALSBYIKGJD-UHFFFAOYSA-N
MW323.44 g/mol
LogP5.21
Rot. Bonds8

About 3-[4-(1-benzofuran-2-yl)phenoxy]-N,N-diethylpropan-1-amine

3-[4-(1-benzofuran-2-yl)phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 10064795) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 3-[4-(1-benzofuran-2-yl)phenoxy]-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(1-benzofuran-2-yl)phenoxy]-N,N-diethylpropan-1-amine
PubChem CID10064795
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name3-[4-(1-benzofuran-2-yl)phenoxy]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCOc1ccc(-c2cc3ccccc3o2)cc1
InChIInChI=1S/C21H25NO2/c1-3-22(4-2)14-7-15-23-19-12-10-17(11-13-19)21-16-18-8-5-6-9-20(18)24-21/h5-6,8-13,16H,3-4,7,14-15H2,1-2H3
InChIKeyLLVGALSBYIKGJD-UHFFFAOYSA-N
XLogP5.21
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.44
LogP ≤ 55.21
H-Bond Donors ≤ 50
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 3-[4-(1-benzofuran-2-yl)phenoxy]-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[4-(1-benzofuran-2-yl)phenoxy]-N,N-diethylpropan-1-amine (CID 10064795) is 3-[4-(1-benzofuran-2-yl)phenoxy]-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[4-(1-benzofuran-2-yl)phenoxy]-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[4-(1-benzofuran-2-yl)phenoxy]-N,N-diethylpropan-1-amine is CCN(CC)CCCOc1ccc(-c2cc3ccccc3o2)cc1.
What is the InChIKey of 3-[4-(1-benzofuran-2-yl)phenoxy]-N,N-diethylpropan-1-amine?
The InChIKey is LLVGALSBYIKGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-3-22(4-2)14-7-15-23-19-12-10-17(11-13-19)21-16-18-8-5-6-9-20(18)24-21/h5-6,8-13,16H,3-4,7,14-15H2,1-2H3.
What are the key properties of 3-[4-(1-benzofuran-2-yl)phenoxy]-N,N-diethylpropan-1-amine?
3-[4-(1-benzofuran-2-yl)phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 323.44 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-benzofuran-2-yl)phenoxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 10064795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).