3-[1-(3-aminophenyl)propyl]-4-hydroxy-5,5-dipropylfuran-2-one

C19H27NO3 — CID 54691208

IUPAC3-[1-(3-aminophenyl)propyl]-4-hydroxy-5,5-dipropylfuran-2-one
SMILESCCCC1(CCC)OC(=O)C(C(CC)c2cccc(N)c2)=C1O
InChIInChI=1S/C19H27NO3/c1-4-10-19(11-5-2)17(21)16(18(22)23-19)15(6-3)13-8-7-9-14(20)12-13/h7-9,12,15,21H,4-6,10-11,20H2,1-3H3
InChIKeyKJEGYIBYRBJGDT-UHFFFAOYSA-N
MW317.43 g/mol
LogP4.47
Rot. Bonds7

About 3-[1-(3-aminophenyl)propyl]-4-hydroxy-5,5-dipropylfuran-2-one

3-[1-(3-aminophenyl)propyl]-4-hydroxy-5,5-dipropylfuran-2-one (PubChem CID 54691208) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-[1-(3-aminophenyl)propyl]-4-hydroxy-5,5-dipropylfuran-2-one.

Molecular Properties

Compound Name3-[1-(3-aminophenyl)propyl]-4-hydroxy-5,5-dipropylfuran-2-one
PubChem CID54691208
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name3-[1-(3-aminophenyl)propyl]-4-hydroxy-5,5-dipropylfuran-2-one
SMILESCCCC1(CCC)OC(=O)C(C(CC)c2cccc(N)c2)=C1O
InChIInChI=1S/C19H27NO3/c1-4-10-19(11-5-2)17(21)16(18(22)23-19)15(6-3)13-8-7-9-14(20)12-13/h7-9,12,15,21H,4-6,10-11,20H2,1-3H3
InChIKeyKJEGYIBYRBJGDT-UHFFFAOYSA-N
XLogP4.47
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-aminophenyl)propyl]-4-hydroxy-5,5-dipropylfuran-2-one?
The IUPAC name of 3-[1-(3-aminophenyl)propyl]-4-hydroxy-5,5-dipropylfuran-2-one (CID 54691208) is 3-[1-(3-aminophenyl)propyl]-4-hydroxy-5,5-dipropylfuran-2-one.
What is the SMILES notation for 3-[1-(3-aminophenyl)propyl]-4-hydroxy-5,5-dipropylfuran-2-one?
The canonical SMILES for 3-[1-(3-aminophenyl)propyl]-4-hydroxy-5,5-dipropylfuran-2-one is CCCC1(CCC)OC(=O)C(C(CC)c2cccc(N)c2)=C1O.
What is the InChIKey of 3-[1-(3-aminophenyl)propyl]-4-hydroxy-5,5-dipropylfuran-2-one?
The InChIKey is KJEGYIBYRBJGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-4-10-19(11-5-2)17(21)16(18(22)23-19)15(6-3)13-8-7-9-14(20)12-13/h7-9,12,15,21H,4-6,10-11,20H2,1-3H3.
What are the key properties of 3-[1-(3-aminophenyl)propyl]-4-hydroxy-5,5-dipropylfuran-2-one?
3-[1-(3-aminophenyl)propyl]-4-hydroxy-5,5-dipropylfuran-2-one has a molecular weight of 317.43 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-aminophenyl)propyl]-4-hydroxy-5,5-dipropylfuran-2-one is sourced from PubChem (CID 54691208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).