1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione;hydrochloride

C16H25ClN2O2S — CID 120805038

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione;hydrochloride
SMILESCc1cc(C(=O)CCC(=O)N2CCC(C)(CN)C2)c(C)s1.Cl
InChIInChI=1S/C16H24N2O2S.ClH/c1-11-8-13(12(2)21-11)14(19)4-5-15(20)18-7-6-16(3,9-17)10-18;/h8H,4-7,9-10,17H2,1-3H3;1H
InChIKeyCTHMYHMDKSIJSI-UHFFFAOYSA-N
MW344.91 g/mol
LogP2.95
Rot. Bonds5

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione;hydrochloride

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione;hydrochloride (PubChem CID 120805038) has the molecular formula C16H25ClN2O2S and a molecular weight of 344.91 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione;hydrochloride
PubChem CID120805038
Molecular FormulaC16H25ClN2O2S
Molecular Weight344.91 g/mol
Exact Mass344.13
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione;hydrochloride
SMILESCc1cc(C(=O)CCC(=O)N2CCC(C)(CN)C2)c(C)s1.Cl
InChIInChI=1S/C16H24N2O2S.ClH/c1-11-8-13(12(2)21-11)14(19)4-5-15(20)18-7-6-16(3,9-17)10-18;/h8H,4-7,9-10,17H2,1-3H3;1H
InChIKeyCTHMYHMDKSIJSI-UHFFFAOYSA-N
XLogP2.95
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.91
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione;hydrochloride
CID 120808492
1-(azepan-1-yl)-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
CID 78782624
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(4-propylphenyl)butane-1,4-dione;hydrochloride
CID 120809468
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-1-one;hydrochloride
CID 120804866
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one;hydrochloride
CID 120807560
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 120807583
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone
CID 120805049
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone;hydrochloride
CID 120806286
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone
CID 120806775
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one;dihydrochloride
CID 120807012
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 120809227
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one;dihydrochloride
CID 120808866

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione;hydrochloride (CID 120805038) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione;hydrochloride is Cc1cc(C(=O)CCC(=O)N2CCC(C)(CN)C2)c(C)s1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione;hydrochloride?
The InChIKey is CTHMYHMDKSIJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S.ClH/c1-11-8-13(12(2)21-11)14(19)4-5-15(20)18-7-6-16(3,9-17)10-18;/h8H,4-7,9-10,17H2,1-3H3;1H.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione;hydrochloride?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione;hydrochloride has a molecular weight of 344.91 g/mol, XLogP of 2.95, 5 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]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione;hydrochloride is sourced from PubChem (CID 120805038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).