1-methyl-3-[3-(propylaminomethyl)phenyl]sulfanylpyrrolidin-2-one

C15H22N2OS — CID 66346690

IUPAC1-methyl-3-[3-(propylaminomethyl)phenyl]sulfanylpyrrolidin-2-one
SMILESCCCNCc1cccc(SC2CCN(C)C2=O)c1
InChIInChI=1S/C15H22N2OS/c1-3-8-16-11-12-5-4-6-13(10-12)19-14-7-9-17(2)15(14)18/h4-6,10,14,16H,3,7-9,11H2,1-2H3
InChIKeyVKXLEYDMSGXMPO-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.51
Rot. Bonds6

About 1-methyl-3-[3-(propylaminomethyl)phenyl]sulfanylpyrrolidin-2-one

1-methyl-3-[3-(propylaminomethyl)phenyl]sulfanylpyrrolidin-2-one (PubChem CID 66346690) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 1-methyl-3-[3-(propylaminomethyl)phenyl]sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-methyl-3-[3-(propylaminomethyl)phenyl]sulfanylpyrrolidin-2-one
PubChem CID66346690
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name1-methyl-3-[3-(propylaminomethyl)phenyl]sulfanylpyrrolidin-2-one
SMILESCCCNCc1cccc(SC2CCN(C)C2=O)c1
InChIInChI=1S/C15H22N2OS/c1-3-8-16-11-12-5-4-6-13(10-12)19-14-7-9-17(2)15(14)18/h4-6,10,14,16H,3,7-9,11H2,1-2H3
InChIKeyVKXLEYDMSGXMPO-UHFFFAOYSA-N
XLogP2.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-(propylaminomethyl)phenyl]sulfanylpyrrolidin-2-one?
The IUPAC name of 1-methyl-3-[3-(propylaminomethyl)phenyl]sulfanylpyrrolidin-2-one (CID 66346690) is 1-methyl-3-[3-(propylaminomethyl)phenyl]sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-methyl-3-[3-(propylaminomethyl)phenyl]sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-methyl-3-[3-(propylaminomethyl)phenyl]sulfanylpyrrolidin-2-one is CCCNCc1cccc(SC2CCN(C)C2=O)c1.
What is the InChIKey of 1-methyl-3-[3-(propylaminomethyl)phenyl]sulfanylpyrrolidin-2-one?
The InChIKey is VKXLEYDMSGXMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-3-8-16-11-12-5-4-6-13(10-12)19-14-7-9-17(2)15(14)18/h4-6,10,14,16H,3,7-9,11H2,1-2H3.
What are the key properties of 1-methyl-3-[3-(propylaminomethyl)phenyl]sulfanylpyrrolidin-2-one?
1-methyl-3-[3-(propylaminomethyl)phenyl]sulfanylpyrrolidin-2-one has a molecular weight of 278.42 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(propylaminomethyl)phenyl]sulfanylpyrrolidin-2-one is sourced from PubChem (CID 66346690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).