1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride

C13H27ClN2OS — CID 120804750

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride
SMILESCCCCSC(C)C(=O)N1CCC(C)(CN)C1.Cl
InChIInChI=1S/C13H26N2OS.ClH/c1-4-5-8-17-11(2)12(16)15-7-6-13(3,9-14)10-15;/h11H,4-10,14H2,1-3H3;1H
InChIKeySNOGNXAFVDOOTD-UHFFFAOYSA-N
MW294.89 g/mol
LogP2.53
Rot. Bonds6

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride (PubChem CID 120804750) has the molecular formula C13H27ClN2OS and a molecular weight of 294.89 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride
PubChem CID120804750
Molecular FormulaC13H27ClN2OS
Molecular Weight294.89 g/mol
Exact Mass294.15
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride
SMILESCCCCSC(C)C(=O)N1CCC(C)(CN)C1.Cl
InChIInChI=1S/C13H26N2OS.ClH/c1-4-5-8-17-11(2)12(16)15-7-6-13(3,9-14)10-15;/h11H,4-10,14H2,1-3H3;1H
InChIKeySNOGNXAFVDOOTD-UHFFFAOYSA-N
XLogP2.53
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.89
LogP ≤ 52.53
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-ethylsulfanyl-3-methylbutan-1-one;hydrochloride
CID 120804704
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-ethylsulfanyl-3-methylbutan-1-one
CID 120804705
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methylhexan-1-one;hydrochloride
CID 120803884
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one;dihydrochloride
CID 120806968
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butoxyethanone;hydrochloride
CID 120807504
ethyl 4-(2-butylsulfanylpropanoyl)piperazine-1-carboxylate
CID 134037908
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one
CID 120806969
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
CID 120806521
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-pentylsulfonylethanone;hydrochloride
CID 120809078
(2S)-2-butylsulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 95662681
1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-methylpentan-1-one
CID 107159961
1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-methylpropan-1-one
CID 107160042

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride (CID 120804750) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride is CCCCSC(C)C(=O)N1CCC(C)(CN)C1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride?
The InChIKey is SNOGNXAFVDOOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS.ClH/c1-4-5-8-17-11(2)12(16)15-7-6-13(3,9-14)10-15;/h11H,4-10,14H2,1-3H3;1H.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride has a molecular weight of 294.89 g/mol, XLogP of 2.53, 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-butylsulfanylpropan-1-one;hydrochloride is sourced from PubChem (CID 120804750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).