1-(5-amino-2-phenoxyphenyl)-4-methylpyrrolidin-3-one

C17H18N2O2 — CID 150740264

IUPAC1-(5-amino-2-phenoxyphenyl)-4-methylpyrrolidin-3-one
SMILESCC1CN(c2cc(N)ccc2Oc2ccccc2)CC1=O
InChIInChI=1S/C17H18N2O2/c1-12-10-19(11-16(12)20)15-9-13(18)7-8-17(15)21-14-5-3-2-4-6-14/h2-9,12H,10-11,18H2,1H3
InChIKeyJTRVDZQJDMHCSO-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.09
Rot. Bonds3

About 1-(5-amino-2-phenoxyphenyl)-4-methylpyrrolidin-3-one

1-(5-amino-2-phenoxyphenyl)-4-methylpyrrolidin-3-one (PubChem CID 150740264) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-(5-amino-2-phenoxyphenyl)-4-methylpyrrolidin-3-one.

Molecular Properties

Compound Name1-(5-amino-2-phenoxyphenyl)-4-methylpyrrolidin-3-one
PubChem CID150740264
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name1-(5-amino-2-phenoxyphenyl)-4-methylpyrrolidin-3-one
SMILESCC1CN(c2cc(N)ccc2Oc2ccccc2)CC1=O
InChIInChI=1S/C17H18N2O2/c1-12-10-19(11-16(12)20)15-9-13(18)7-8-17(15)21-14-5-3-2-4-6-14/h2-9,12H,10-11,18H2,1H3
InChIKeyJTRVDZQJDMHCSO-UHFFFAOYSA-N
XLogP3.09
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.09
H-Bond Donors ≤ 51
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 1-(5-amino-2-phenoxyphenyl)-4-methylpyrrolidin-3-one?
The IUPAC name of 1-(5-amino-2-phenoxyphenyl)-4-methylpyrrolidin-3-one (CID 150740264) is 1-(5-amino-2-phenoxyphenyl)-4-methylpyrrolidin-3-one.
What is the SMILES notation for 1-(5-amino-2-phenoxyphenyl)-4-methylpyrrolidin-3-one?
The canonical SMILES for 1-(5-amino-2-phenoxyphenyl)-4-methylpyrrolidin-3-one is CC1CN(c2cc(N)ccc2Oc2ccccc2)CC1=O.
What is the InChIKey of 1-(5-amino-2-phenoxyphenyl)-4-methylpyrrolidin-3-one?
The InChIKey is JTRVDZQJDMHCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-12-10-19(11-16(12)20)15-9-13(18)7-8-17(15)21-14-5-3-2-4-6-14/h2-9,12H,10-11,18H2,1H3.
What are the key properties of 1-(5-amino-2-phenoxyphenyl)-4-methylpyrrolidin-3-one?
1-(5-amino-2-phenoxyphenyl)-4-methylpyrrolidin-3-one has a molecular weight of 282.34 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-phenoxyphenyl)-4-methylpyrrolidin-3-one is sourced from PubChem (CID 150740264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).