1-[[4-(aminomethyl)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one

C13H18N2OS — CID 168671137

IUPAC1-[[4-(aminomethyl)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESNCc1ccc(CN2CC(CS)CC2=O)cc1
InChIInChI=1S/C13H18N2OS/c14-6-10-1-3-11(4-2-10)7-15-8-12(9-17)5-13(15)16/h1-4,12,17H,5-9,14H2
InChIKeyRTAXSQYBIZWRDE-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.42
Rot. Bonds4

About 1-[[4-(aminomethyl)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one

1-[[4-(aminomethyl)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168671137) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 1-[[4-(aminomethyl)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[4-(aminomethyl)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168671137
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name1-[[4-(aminomethyl)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESNCc1ccc(CN2CC(CS)CC2=O)cc1
InChIInChI=1S/C13H18N2OS/c14-6-10-1-3-11(4-2-10)7-15-8-12(9-17)5-13(15)16/h1-4,12,17H,5-9,14H2
InChIKeyRTAXSQYBIZWRDE-UHFFFAOYSA-N
XLogP1.42
TPSA46.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(aminomethyl)phenyl]methyl]-4-propylpyrrolidin-2-one
CID 104510978
1-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691470
1-[(2,6-difluorophenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671051
1-(1H-indol-5-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671071
1-[(1-methylpyrazol-3-yl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670791
1-[(4-ethylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 106900848
4-(aminomethyl)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-one
CID 168660327
1-(quinolin-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671135
4-(hydroxymethyl)-1-[(4-iodophenyl)methyl]pyrrolidin-2-one
CID 168663170
1-benzyl-4-(bromomethyl)pyrrolidin-2-one
CID 46703995
1-[(2,5-dibromophenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671055
1-(1H-indol-7-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671119

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(aminomethyl)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-[[4-(aminomethyl)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168671137) is 1-[[4-(aminomethyl)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[[4-(aminomethyl)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[[4-(aminomethyl)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one is NCc1ccc(CN2CC(CS)CC2=O)cc1.
What is the InChIKey of 1-[[4-(aminomethyl)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is RTAXSQYBIZWRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c14-6-10-1-3-11(4-2-10)7-15-8-12(9-17)5-13(15)16/h1-4,12,17H,5-9,14H2.
What are the key properties of 1-[[4-(aminomethyl)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
1-[[4-(aminomethyl)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 250.37 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(aminomethyl)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168671137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).