1-(2-amino-3,4-dimethylphenyl)-4-(aminomethyl)pyrrolidin-2-one

C13H19N3O — CID 168659787

IUPAC1-(2-amino-3,4-dimethylphenyl)-4-(aminomethyl)pyrrolidin-2-one
SMILESCc1ccc(N2CC(CN)CC2=O)c(N)c1C
InChIInChI=1S/C13H19N3O/c1-8-3-4-11(13(15)9(8)2)16-7-10(6-14)5-12(16)17/h3-4,10H,5-7,14-15H2,1-2H3
InChIKeyIMOXBCAMLMNNRV-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.20
Rot. Bonds2

About 1-(2-amino-3,4-dimethylphenyl)-4-(aminomethyl)pyrrolidin-2-one

1-(2-amino-3,4-dimethylphenyl)-4-(aminomethyl)pyrrolidin-2-one (PubChem CID 168659787) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-(2-amino-3,4-dimethylphenyl)-4-(aminomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-amino-3,4-dimethylphenyl)-4-(aminomethyl)pyrrolidin-2-one
PubChem CID168659787
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name1-(2-amino-3,4-dimethylphenyl)-4-(aminomethyl)pyrrolidin-2-one
SMILESCc1ccc(N2CC(CN)CC2=O)c(N)c1C
InChIInChI=1S/C13H19N3O/c1-8-3-4-11(13(15)9(8)2)16-7-10(6-14)5-12(16)17/h3-4,10H,5-7,14-15H2,1-2H3
InChIKeyIMOXBCAMLMNNRV-UHFFFAOYSA-N
XLogP1.20
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.20
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

4-(aminomethyl)-1-(5-amino-2-methylphenyl)pyrrolidin-2-one
CID 168659847
4-(aminomethyl)-1-(2-chloro-3-hydroxy-4-methylphenyl)pyrrolidin-2-one
CID 168659748
4-(aminomethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one
CID 168659855
4-(aminomethyl)-1-(8-methylquinolin-5-yl)pyrrolidin-2-one
CID 168659792
4-(aminomethyl)-1-(6-chloro-2-methyl-3-pyridinyl)pyrrolidin-2-one
CID 168659881
1-(2-amino-4-chlorophenyl)-4-(aminomethyl)pyrrolidin-2-one
CID 168660818
4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-N,3-dimethylbenzamide
CID 168659765
4-(aminomethyl)-1-(2-methylnaphthalen-1-yl)pyrrolidin-2-one
CID 168659858
4-(aminomethyl)-1-(2-iodophenyl)pyrrolidin-2-one
CID 168660871
1-(2-amino-6-chloro-3-pyridinyl)-4-(aminomethyl)pyrrolidin-2-one
CID 168660638
4-(aminomethyl)-1-(4-bromo-2-fluoro-5-methylphenyl)pyrrolidin-2-one
CID 168659759
4-(aminomethyl)-1-(3,5-difluoro-4-methylphenyl)pyrrolidin-2-one
CID 168659727

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3,4-dimethylphenyl)-4-(aminomethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-amino-3,4-dimethylphenyl)-4-(aminomethyl)pyrrolidin-2-one (CID 168659787) is 1-(2-amino-3,4-dimethylphenyl)-4-(aminomethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-amino-3,4-dimethylphenyl)-4-(aminomethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-amino-3,4-dimethylphenyl)-4-(aminomethyl)pyrrolidin-2-one is Cc1ccc(N2CC(CN)CC2=O)c(N)c1C.
What is the InChIKey of 1-(2-amino-3,4-dimethylphenyl)-4-(aminomethyl)pyrrolidin-2-one?
The InChIKey is IMOXBCAMLMNNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-8-3-4-11(13(15)9(8)2)16-7-10(6-14)5-12(16)17/h3-4,10H,5-7,14-15H2,1-2H3.
What are the key properties of 1-(2-amino-3,4-dimethylphenyl)-4-(aminomethyl)pyrrolidin-2-one?
1-(2-amino-3,4-dimethylphenyl)-4-(aminomethyl)pyrrolidin-2-one has a molecular weight of 233.31 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3,4-dimethylphenyl)-4-(aminomethyl)pyrrolidin-2-one is sourced from PubChem (CID 168659787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).