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

C20H27NO3 — CID 54691206

IUPAC3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one
SMILESCCCC1(CCC)OC(=O)C(C(c2cccc(N)c2)C2CC2)=C1O
InChIInChI=1S/C20H27NO3/c1-3-10-20(11-4-2)18(22)17(19(23)24-20)16(13-8-9-13)14-6-5-7-15(21)12-14/h5-7,12-13,16,22H,3-4,8-11,21H2,1-2H3
InChIKeyYBNMHLIAEHWWFW-UHFFFAOYSA-N
MW329.44 g/mol
LogP4.47
Rot. Bonds7

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

3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one (PubChem CID 54691206) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one.

Molecular Properties

Compound Name3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one
PubChem CID54691206
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one
SMILESCCCC1(CCC)OC(=O)C(C(c2cccc(N)c2)C2CC2)=C1O
InChIInChI=1S/C20H27NO3/c1-3-10-20(11-4-2)18(22)17(19(23)24-20)16(13-8-9-13)14-6-5-7-15(21)12-14/h5-7,12-13,16,22H,3-4,8-11,21H2,1-2H3
InChIKeyYBNMHLIAEHWWFW-UHFFFAOYSA-N
XLogP4.47
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
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-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one?
The IUPAC name of 3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one (CID 54691206) is 3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one.
What is the SMILES notation for 3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one?
The canonical SMILES for 3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one is CCCC1(CCC)OC(=O)C(C(c2cccc(N)c2)C2CC2)=C1O.
What is the InChIKey of 3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one?
The InChIKey is YBNMHLIAEHWWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-3-10-20(11-4-2)18(22)17(19(23)24-20)16(13-8-9-13)14-6-5-7-15(21)12-14/h5-7,12-13,16,22H,3-4,8-11,21H2,1-2H3.
What are the key properties of 3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one?
3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one has a molecular weight of 329.44 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-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one is sourced from PubChem (CID 54691206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).