1-(2-amino-4,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one

C13H18N2O2 — CID 168662651

IUPAC1-(2-amino-4,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
SMILESCc1cc(C)c(N2CC(CO)CC2=O)c(N)c1
InChIInChI=1S/C13H18N2O2/c1-8-3-9(2)13(11(14)4-8)15-6-10(7-16)5-12(15)17/h3-4,10,16H,5-7,14H2,1-2H3
InChIKeyJAIUSNBPVIMOQU-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.23
Rot. Bonds2

About 1-(2-amino-4,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one

1-(2-amino-4,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one (PubChem CID 168662651) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-(2-amino-4,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-amino-4,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
PubChem CID168662651
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-(2-amino-4,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
SMILESCc1cc(C)c(N2CC(CO)CC2=O)c(N)c1
InChIInChI=1S/C13H18N2O2/c1-8-3-9(2)13(11(14)4-8)15-6-10(7-16)5-12(15)17/h3-4,10,16H,5-7,14H2,1-2H3
InChIKeyJAIUSNBPVIMOQU-UHFFFAOYSA-N
XLogP1.23
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxy-2,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662808
1-(3-amino-4-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662678
1-(3,5-dimethyl-2-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662656
1-(3-bromo-5-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 107579664
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid
CID 168507786
1-(3-amino-5-bromo-4-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168664180
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid
CID 168656725
1-(6-amino-2,3-difluorophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663375
1-(2-amino-4,5-dibromophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663363
1-(4-chloro-2,6-difluorophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663357
1-(2,4-dimethyl-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670469
4-(bromomethyl)-1-(2,4-dimethyl-6-nitrophenyl)pyrrolidin-2-one
CID 168504471

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-amino-4,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one (CID 168662651) is 1-(2-amino-4,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-amino-4,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-amino-4,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one is Cc1cc(C)c(N2CC(CO)CC2=O)c(N)c1.
What is the InChIKey of 1-(2-amino-4,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one?
The InChIKey is JAIUSNBPVIMOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-8-3-9(2)13(11(14)4-8)15-6-10(7-16)5-12(15)17/h3-4,10,16H,5-7,14H2,1-2H3.
What are the key properties of 1-(2-amino-4,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one?
1-(2-amino-4,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one has a molecular weight of 234.30 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 168662651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).