1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone

C13H26N2OS — CID 120806521

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
SMILESCC(C)CCSCC(=O)N1CCC(C)(CN)C1
InChIInChI=1S/C13H26N2OS/c1-11(2)4-7-17-8-12(16)15-6-5-13(3,9-14)10-15/h11H,4-10,14H2,1-3H3
InChIKeyIOSRXEBNCFJWQP-UHFFFAOYSA-N
MW258.43 g/mol
LogP1.96
Rot. Bonds6

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone (PubChem CID 120806521) 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-(3-methylbutylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
PubChem CID120806521
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
SMILESCC(C)CCSCC(=O)N1CCC(C)(CN)C1
InChIInChI=1S/C13H26N2OS/c1-11(2)4-7-17-8-12(16)15-6-5-13(3,9-14)10-15/h11H,4-10,14H2,1-3H3
InChIKeyIOSRXEBNCFJWQP-UHFFFAOYSA-N
XLogP1.96
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
CID 120805665
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methylhexan-1-one;hydrochloride
CID 120803884
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone
CID 120810105
2-(3-methylbutylsulfanyl)-1-piperidin-1-ylethanone
CID 146333641
N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-3-methylbutanamide
CID 120807357
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride
CID 120804750
N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-3-methylbutanamide;hydrochloride
CID 120807356
2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-cyclohexyl-N-methylacetamide;hydrochloride
CID 120806844
1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-(3-methylbutylsulfanyl)ethanone
CID 99808110
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-ethylsulfanyl-3-methylbutan-1-one
CID 120804705
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
CID 120808622
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
CID 111694911

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone (CID 120806521) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone is CC(C)CCSCC(=O)N1CCC(C)(CN)C1.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone?
The InChIKey is IOSRXEBNCFJWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-11(2)4-7-17-8-12(16)15-6-5-13(3,9-14)10-15/h11H,4-10,14H2,1-3H3.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone has a molecular weight of 258.43 g/mol, XLogP of 1.96, 6 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-(3-methylbutylsulfanyl)ethanone is sourced from PubChem (CID 120806521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).