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

C13H21ClN2OS — CID 120803852

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one;hydrochloride
SMILESCC(C(=O)N1CCC(C)(CN)C1)c1ccsc1.Cl
InChIInChI=1S/C13H20N2OS.ClH/c1-10(11-3-6-17-7-11)12(16)15-5-4-13(2,8-14)9-15;/h3,6-7,10H,4-5,8-9,14H2,1-2H3;1H
InChIKeyPCMWDVJQBXBHPV-UHFFFAOYSA-N
MW288.84 g/mol
LogP2.47
Rot. Bonds3

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

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one;hydrochloride (PubChem CID 120803852) has the molecular formula C13H21ClN2OS and a molecular weight of 288.84 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one;hydrochloride
PubChem CID120803852
Molecular FormulaC13H21ClN2OS
Molecular Weight288.84 g/mol
Exact Mass288.11
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one;hydrochloride
SMILESCC(C(=O)N1CCC(C)(CN)C1)c1ccsc1.Cl
InChIInChI=1S/C13H20N2OS.ClH/c1-10(11-3-6-17-7-11)12(16)15-5-4-13(2,8-14)9-15;/h3,6-7,10H,4-5,8-9,14H2,1-2H3;1H
InChIKeyPCMWDVJQBXBHPV-UHFFFAOYSA-N
XLogP2.47
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.84
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-naphthalen-2-ylpropan-1-one
CID 120809709
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-pyridin-3-ylpropan-1-one
CID 120809621
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-thiophen-3-ylpropan-1-one
CID 120814120
1-(6-azaspiro[2.6]nonan-6-yl)-2-thiophen-3-ylpropan-1-one
CID 166247239
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
CID 120808017
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone;dihydrochloride
CID 120808886
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)propan-1-one;dihydrochloride
CID 120803666
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one;dihydrochloride
CID 120806968
1-[(3R)-3-aminopyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one
CID 119410172
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)propan-1-one
CID 120807539
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one;hydrochloride (CID 120803852) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one;hydrochloride is CC(C(=O)N1CCC(C)(CN)C1)c1ccsc1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one;hydrochloride?
The InChIKey is PCMWDVJQBXBHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS.ClH/c1-10(11-3-6-17-7-11)12(16)15-5-4-13(2,8-14)9-15;/h3,6-7,10H,4-5,8-9,14H2,1-2H3;1H.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one;hydrochloride?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one;hydrochloride has a molecular weight of 288.84 g/mol, XLogP of 2.47, 3 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-thiophen-3-ylpropan-1-one;hydrochloride is sourced from PubChem (CID 120803852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).