1-[(3-amino-5-methoxyphenyl)methyl]-4-methylpyrrolidin-2-one

C13H18N2O2 — CID 81150038

IUPAC1-[(3-amino-5-methoxyphenyl)methyl]-4-methylpyrrolidin-2-one
SMILESCOc1cc(N)cc(CN2CC(C)CC2=O)c1
InChIInChI=1S/C13H18N2O2/c1-9-3-13(16)15(7-9)8-10-4-11(14)6-12(5-10)17-2/h4-6,9H,3,7-8,14H2,1-2H3
InChIKeyIUCDGTOJATVOLO-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.65
Rot. Bonds3

About 1-[(3-amino-5-methoxyphenyl)methyl]-4-methylpyrrolidin-2-one

1-[(3-amino-5-methoxyphenyl)methyl]-4-methylpyrrolidin-2-one (PubChem CID 81150038) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-[(3-amino-5-methoxyphenyl)methyl]-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3-amino-5-methoxyphenyl)methyl]-4-methylpyrrolidin-2-one
PubChem CID81150038
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-[(3-amino-5-methoxyphenyl)methyl]-4-methylpyrrolidin-2-one
SMILESCOc1cc(N)cc(CN2CC(C)CC2=O)c1
InChIInChI=1S/C13H18N2O2/c1-9-3-13(16)15(7-9)8-10-4-11(14)6-12(5-10)17-2/h4-6,9H,3,7-8,14H2,1-2H3
InChIKeyIUCDGTOJATVOLO-UHFFFAOYSA-N
XLogP1.65
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-amino-5-methoxyphenyl)methyl]-4-ethylpyrrolidin-2-one
CID 81150822
4-(aminomethyl)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-2-one
CID 168659646
3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-5-methoxyaniline
CID 81150809
1-[(3-amino-5-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 81149958
1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690904
3-[(3-amino-5-methoxyphenyl)methyl]imidazolidine-2,4-dione
CID 81149806
1-[(3-amino-5-methoxyphenyl)methyl]-4,4-dimethylpiperidine-2,6-dione
CID 81149814
S-[1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705314
1-[(3-methoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708642
3-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
CID 81150460
4-[(3-amino-5-methoxyphenyl)methyl]-1,3-dihydroquinoxalin-2-one
CID 81145854
1-[(3-amino-5-methoxyphenyl)methyl]piperidin-4-ol
CID 81148745

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-5-methoxyphenyl)methyl]-4-methylpyrrolidin-2-one?
The IUPAC name of 1-[(3-amino-5-methoxyphenyl)methyl]-4-methylpyrrolidin-2-one (CID 81150038) is 1-[(3-amino-5-methoxyphenyl)methyl]-4-methylpyrrolidin-2-one.
What is the SMILES notation for 1-[(3-amino-5-methoxyphenyl)methyl]-4-methylpyrrolidin-2-one?
The canonical SMILES for 1-[(3-amino-5-methoxyphenyl)methyl]-4-methylpyrrolidin-2-one is COc1cc(N)cc(CN2CC(C)CC2=O)c1.
What is the InChIKey of 1-[(3-amino-5-methoxyphenyl)methyl]-4-methylpyrrolidin-2-one?
The InChIKey is IUCDGTOJATVOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9-3-13(16)15(7-9)8-10-4-11(14)6-12(5-10)17-2/h4-6,9H,3,7-8,14H2,1-2H3.
What are the key properties of 1-[(3-amino-5-methoxyphenyl)methyl]-4-methylpyrrolidin-2-one?
1-[(3-amino-5-methoxyphenyl)methyl]-4-methylpyrrolidin-2-one has a molecular weight of 234.30 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-5-methoxyphenyl)methyl]-4-methylpyrrolidin-2-one is sourced from PubChem (CID 81150038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).