1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride

C14H21ClN2O2S — CID 119648537

IUPAC1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
SMILESCNCC1CCCN1C(=O)CCC(=O)c1cccs1.Cl
InChIInChI=1S/C14H20N2O2S.ClH/c1-15-10-11-4-2-8-16(11)14(18)7-6-12(17)13-5-3-9-19-13;/h3,5,9,11,15H,2,4,6-8,10H2,1H3;1H
InChIKeyQAIKTUFSWBUOHM-UHFFFAOYSA-N
MW316.85 g/mol
LogP2.34
Rot. Bonds6

About 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride

1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride (PubChem CID 119648537) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
PubChem CID119648537
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC Name1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
SMILESCNCC1CCCN1C(=O)CCC(=O)c1cccs1.Cl
InChIInChI=1S/C14H20N2O2S.ClH/c1-15-10-11-4-2-8-16(11)14(18)7-6-12(17)13-5-3-9-19-13;/h3,5,9,11,15H,2,4,6-8,10H2,1H3;1H
InChIKeyQAIKTUFSWBUOHM-UHFFFAOYSA-N
XLogP2.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119630856
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 119650884
1-[3-(methylamino)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119487436
1-(4-fluorophenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione
CID 119650890
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-thiophen-2-ylpropan-1-one;hydrochloride
CID 119649918
1-(2,5-dimethylphenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione
CID 119650462
tert-butyl (2R)-2-[[(2-oxo-2-thiophen-2-ylethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97172768
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 119648750
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 81483955
N-[2-chloro-5-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide;hydrochloride
CID 119650923
3-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651279
1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 124569843

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride?
The IUPAC name of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride (CID 119648537) is 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride?
The canonical SMILES for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride is CNCC1CCCN1C(=O)CCC(=O)c1cccs1.Cl.
What is the InChIKey of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride?
The InChIKey is QAIKTUFSWBUOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S.ClH/c1-15-10-11-4-2-8-16(11)14(18)7-6-12(17)13-5-3-9-19-13;/h3,5,9,11,15H,2,4,6-8,10H2,1H3;1H.
What are the key properties of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride?
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride has a molecular weight of 316.85 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride is sourced from PubChem (CID 119648537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).