2-(aminomethyl)-3-methyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)butan-1-one

C14H22N2OS — CID 65227787

IUPAC2-(aminomethyl)-3-methyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)butan-1-one
SMILESCC(C)C(CN)C(=O)N1CCCC1c1ccsc1
InChIInChI=1S/C14H22N2OS/c1-10(2)12(8-15)14(17)16-6-3-4-13(16)11-5-7-18-9-11/h5,7,9-10,12-13H,3-4,6,8,15H2,1-2H3
InChIKeyOCQZJKNHPOWAPJ-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.64
Rot. Bonds4

About 2-(aminomethyl)-3-methyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)butan-1-one

2-(aminomethyl)-3-methyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)butan-1-one (PubChem CID 65227787) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-(aminomethyl)-3-methyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-3-methyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)butan-1-one
PubChem CID65227787
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name2-(aminomethyl)-3-methyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)butan-1-one
SMILESCC(C)C(CN)C(=O)N1CCCC1c1ccsc1
InChIInChI=1S/C14H22N2OS/c1-10(2)12(8-15)14(17)16-6-3-4-13(16)11-5-7-18-9-11/h5,7,9-10,12-13H,3-4,6,8,15H2,1-2H3
InChIKeyOCQZJKNHPOWAPJ-UHFFFAOYSA-N
XLogP2.64
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-methyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)butan-1-one?
The IUPAC name of 2-(aminomethyl)-3-methyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)butan-1-one (CID 65227787) is 2-(aminomethyl)-3-methyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for 2-(aminomethyl)-3-methyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 2-(aminomethyl)-3-methyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)butan-1-one is CC(C)C(CN)C(=O)N1CCCC1c1ccsc1.
What is the InChIKey of 2-(aminomethyl)-3-methyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)butan-1-one?
The InChIKey is OCQZJKNHPOWAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-10(2)12(8-15)14(17)16-6-3-4-13(16)11-5-7-18-9-11/h5,7,9-10,12-13H,3-4,6,8,15H2,1-2H3.
What are the key properties of 2-(aminomethyl)-3-methyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)butan-1-one?
2-(aminomethyl)-3-methyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)butan-1-one has a molecular weight of 266.41 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-methyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 65227787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).