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

C20H28ClNO3 — CID 54691207

IUPAC3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one;hydrochloride
SMILESCCCC1(CCC)OC(=O)C(C(c2cccc(N)c2)C2CC2)=C1O.Cl
InChIInChI=1S/C20H27NO3.ClH/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;1H
InChIKeyXOYSZZVLVLTHMF-UHFFFAOYSA-N
MW365.90 g/mol
LogP4.89
Rot. Bonds7

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

3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one;hydrochloride (PubChem CID 54691207) has the molecular formula C20H28ClNO3 and a molecular weight of 365.90 g/mol. Its IUPAC name is 3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one;hydrochloride.

Molecular Properties

Compound Name3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one;hydrochloride
PubChem CID54691207
Molecular FormulaC20H28ClNO3
Molecular Weight365.90 g/mol
Exact Mass365.18
IUPAC Name3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one;hydrochloride
SMILESCCCC1(CCC)OC(=O)C(C(c2cccc(N)c2)C2CC2)=C1O.Cl
InChIInChI=1S/C20H27NO3.ClH/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;1H
InChIKeyXOYSZZVLVLTHMF-UHFFFAOYSA-N
XLogP4.89
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.90
LogP ≤ 54.89
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;hydrochloride?
The IUPAC name of 3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one;hydrochloride (CID 54691207) is 3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one;hydrochloride.
What is the SMILES notation for 3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one;hydrochloride?
The canonical SMILES for 3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one;hydrochloride is CCCC1(CCC)OC(=O)C(C(c2cccc(N)c2)C2CC2)=C1O.Cl.
What is the InChIKey of 3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one;hydrochloride?
The InChIKey is XOYSZZVLVLTHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3.ClH/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;1H.
What are the key properties of 3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one;hydrochloride?
3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one;hydrochloride has a molecular weight of 365.90 g/mol, XLogP of 4.89, 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;hydrochloride is sourced from PubChem (CID 54691207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).