1-(3-amino-4-methylphenyl)-3,5-dimethylpyrrolidin-2-one

C13H18N2O — CID 56983848

IUPAC1-(3-amino-4-methylphenyl)-3,5-dimethylpyrrolidin-2-one
SMILESCc1ccc(N2C(=O)C(C)CC2C)cc1N
InChIInChI=1S/C13H18N2O/c1-8-4-5-11(7-12(8)14)15-10(3)6-9(2)13(15)16/h4-5,7,9-10H,6,14H2,1-3H3
InChIKeyBEBAGPWQROFPTC-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.34
Rot. Bonds1

About 1-(3-amino-4-methylphenyl)-3,5-dimethylpyrrolidin-2-one

1-(3-amino-4-methylphenyl)-3,5-dimethylpyrrolidin-2-one (PubChem CID 56983848) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-(3-amino-4-methylphenyl)-3,5-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-amino-4-methylphenyl)-3,5-dimethylpyrrolidin-2-one
PubChem CID56983848
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name1-(3-amino-4-methylphenyl)-3,5-dimethylpyrrolidin-2-one
SMILESCc1ccc(N2C(=O)C(C)CC2C)cc1N
InChIInChI=1S/C13H18N2O/c1-8-4-5-11(7-12(8)14)15-10(3)6-9(2)13(15)16/h4-5,7,9-10H,6,14H2,1-3H3
InChIKeyBEBAGPWQROFPTC-UHFFFAOYSA-N
XLogP2.34
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-4-methylphenyl)-4,4-dimethylpiperidine-2,6-dione
CID 62931387
2-methyl-5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)aniline
CID 102882565
3-(3-amino-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102689126
1-(3-amino-4-methylphenyl)azepane-2,7-dione
CID 43446686
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylaniline
CID 94894664
1-(3-amino-4-methylphenyl)piperazine-2,5-dione
CID 82512730
(3S)-1-(3-amino-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076155
1-(3-amino-4-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662678
1-(3-amino-4-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501179
5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylaniline
CID 43164169
2-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
CID 66392486
1-(3-amino-4-methylphenyl)-N,N-dimethylpiperidin-4-amine
CID 55130361

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methylphenyl)-3,5-dimethylpyrrolidin-2-one?
The IUPAC name of 1-(3-amino-4-methylphenyl)-3,5-dimethylpyrrolidin-2-one (CID 56983848) is 1-(3-amino-4-methylphenyl)-3,5-dimethylpyrrolidin-2-one.
What is the SMILES notation for 1-(3-amino-4-methylphenyl)-3,5-dimethylpyrrolidin-2-one?
The canonical SMILES for 1-(3-amino-4-methylphenyl)-3,5-dimethylpyrrolidin-2-one is Cc1ccc(N2C(=O)C(C)CC2C)cc1N.
What is the InChIKey of 1-(3-amino-4-methylphenyl)-3,5-dimethylpyrrolidin-2-one?
The InChIKey is BEBAGPWQROFPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-8-4-5-11(7-12(8)14)15-10(3)6-9(2)13(15)16/h4-5,7,9-10H,6,14H2,1-3H3.
What are the key properties of 1-(3-amino-4-methylphenyl)-3,5-dimethylpyrrolidin-2-one?
1-(3-amino-4-methylphenyl)-3,5-dimethylpyrrolidin-2-one has a molecular weight of 218.30 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methylphenyl)-3,5-dimethylpyrrolidin-2-one is sourced from PubChem (CID 56983848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).