1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-ethylsulfanyl-3-methylbutan-1-one

C13H26N2OS — CID 120804705

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-ethylsulfanyl-3-methylbutan-1-one
SMILESCCSC(C(=O)N1CCC(C)(CN)C1)C(C)C
InChIInChI=1S/C13H26N2OS/c1-5-17-11(10(2)3)12(16)15-7-6-13(4,8-14)9-15/h10-11H,5-9,14H2,1-4H3
InChIKeyXEGGEYGGFTZNAR-UHFFFAOYSA-N
MW258.43 g/mol
LogP1.96
Rot. Bonds5

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-ethylsulfanyl-3-methylbutan-1-one

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-ethylsulfanyl-3-methylbutan-1-one (PubChem CID 120804705) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-ethylsulfanyl-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-ethylsulfanyl-3-methylbutan-1-one
PubChem CID120804705
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-ethylsulfanyl-3-methylbutan-1-one
SMILESCCSC(C(=O)N1CCC(C)(CN)C1)C(C)C
InChIInChI=1S/C13H26N2OS/c1-5-17-11(10(2)3)12(16)15-7-6-13(4,8-14)9-15/h10-11H,5-9,14H2,1-4H3
InChIKeyXEGGEYGGFTZNAR-UHFFFAOYSA-N
XLogP1.96
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-ethylsulfanyl-3-methylbutan-1-one;hydrochloride
CID 120804704
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride
CID 120804750
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one
CID 120806969
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one;dihydrochloride
CID 120806968
1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-methylpropan-1-one
CID 107160042
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-prop-2-enylpent-4-en-1-one
CID 120807181
6-(2-ethylsulfanyl-3-methylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175335
2-ethylsulfanyl-3-methyl-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119403905
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
CID 120806521
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methylhexan-1-one;hydrochloride
CID 120803884
2-hydroxy-1-[3-methyl-3-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 123299254
1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-methylpentan-1-one
CID 107159961

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-ethylsulfanyl-3-methylbutan-1-one?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-ethylsulfanyl-3-methylbutan-1-one (CID 120804705) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-ethylsulfanyl-3-methylbutan-1-one.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-ethylsulfanyl-3-methylbutan-1-one?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-ethylsulfanyl-3-methylbutan-1-one is CCSC(C(=O)N1CCC(C)(CN)C1)C(C)C.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-ethylsulfanyl-3-methylbutan-1-one?
The InChIKey is XEGGEYGGFTZNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-5-17-11(10(2)3)12(16)15-7-6-13(4,8-14)9-15/h10-11H,5-9,14H2,1-4H3.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-ethylsulfanyl-3-methylbutan-1-one?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-ethylsulfanyl-3-methylbutan-1-one has a molecular weight of 258.43 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-ethylsulfanyl-3-methylbutan-1-one is sourced from PubChem (CID 120804705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).