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

C13H27ClN2O3S — CID 120809078

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-pentylsulfonylethanone;hydrochloride
SMILESCCCCCS(=O)(=O)CC(=O)N1CCC(C)(CN)C1.Cl
InChIInChI=1S/C13H26N2O3S.ClH/c1-3-4-5-8-19(17,18)9-12(16)15-7-6-13(2,10-14)11-15;/h3-11,14H2,1-2H3;1H
InChIKeyWPGWKBDTMWGGIR-UHFFFAOYSA-N
MW326.89 g/mol
LogP1.21
Rot. Bonds7

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

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-pentylsulfonylethanone;hydrochloride (PubChem CID 120809078) has the molecular formula C13H27ClN2O3S and a molecular weight of 326.89 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-pentylsulfonylethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-pentylsulfonylethanone;hydrochloride
PubChem CID120809078
Molecular FormulaC13H27ClN2O3S
Molecular Weight326.89 g/mol
Exact Mass326.14
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-pentylsulfonylethanone;hydrochloride
SMILESCCCCCS(=O)(=O)CC(=O)N1CCC(C)(CN)C1.Cl
InChIInChI=1S/C13H26N2O3S.ClH/c1-3-4-5-8-19(17,18)9-12(16)15-7-6-13(2,10-14)11-15;/h3-11,14H2,1-2H3;1H
InChIKeyWPGWKBDTMWGGIR-UHFFFAOYSA-N
XLogP1.21
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.89
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-phenylpropylsulfonyl)ethanone;hydrochloride
CID 120806566
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone
CID 120810105
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butoxyethanone;hydrochloride
CID 120807504
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methylhexan-1-one;hydrochloride
CID 120803884
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-propoxyethanone
CID 120803973
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride
CID 120804750
5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-oxo-N-propylpentanamide;hydrochloride
CID 120806330
N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-2-ethoxyethanesulfonamide;hydrochloride
CID 120805326
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-cyclohexylethanone;hydrochloride
CID 120805178
4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-oxo-N,N-dipropylbutanamide
CID 120806329
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1-propylcyclobutyl)methanone;hydrochloride
CID 120803842
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-ethylphenyl)ethanone
CID 120808109

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-pentylsulfonylethanone;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-pentylsulfonylethanone;hydrochloride (CID 120809078) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-pentylsulfonylethanone;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-pentylsulfonylethanone;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-pentylsulfonylethanone;hydrochloride is CCCCCS(=O)(=O)CC(=O)N1CCC(C)(CN)C1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-pentylsulfonylethanone;hydrochloride?
The InChIKey is WPGWKBDTMWGGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S.ClH/c1-3-4-5-8-19(17,18)9-12(16)15-7-6-13(2,10-14)11-15;/h3-11,14H2,1-2H3;1H.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-pentylsulfonylethanone;hydrochloride?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-pentylsulfonylethanone;hydrochloride has a molecular weight of 326.89 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-pentylsulfonylethanone;hydrochloride is sourced from PubChem (CID 120809078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).