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

C13H19ClN2O2S — CID 119630856

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
SMILESCl.NCC1CCCN1C(=O)CCC(=O)c1cccs1
InChIInChI=1S/C13H18N2O2S.ClH/c14-9-10-3-1-7-15(10)13(17)6-5-11(16)12-4-2-8-18-12;/h2,4,8,10H,1,3,5-7,9,14H2;1H
InChIKeyWVPQOOJJTLNAPJ-UHFFFAOYSA-N
MW302.83 g/mol
LogP2.08
Rot. Bonds5

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

1-[2-(aminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride (PubChem CID 119630856) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
PubChem CID119630856
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
SMILESCl.NCC1CCCN1C(=O)CCC(=O)c1cccs1
InChIInChI=1S/C13H18N2O2S.ClH/c14-9-10-3-1-7-15(10)13(17)6-5-11(16)12-4-2-8-18-12;/h2,4,8,10H,1,3,5-7,9,14H2;1H
InChIKeyWVPQOOJJTLNAPJ-UHFFFAOYSA-N
XLogP2.08
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119648537
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 81483813
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride
CID 119633025
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 119633314
1-[(3R)-3-aminopyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119409157
1-[2-(aminomethyl)piperidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione;hydrochloride
CID 119468463
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione
CID 119632096
1-[3-(methylamino)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119487436
1-[4-(3-aminopropoxy)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119661499
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 26817398
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione
CID 119633981
1-piperazin-1-yl-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119400033

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride (CID 119630856) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride is Cl.NCC1CCCN1C(=O)CCC(=O)c1cccs1.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride?
The InChIKey is WVPQOOJJTLNAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S.ClH/c14-9-10-3-1-7-15(10)13(17)6-5-11(16)12-4-2-8-18-12;/h2,4,8,10H,1,3,5-7,9,14H2;1H.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride?
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride has a molecular weight of 302.83 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride is sourced from PubChem (CID 119630856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).