1-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol

C13H22ClN3OS — CID 66054405

IUPAC1-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)CC1CC(O)CN1C(CN)c1ccc(Cl)s1
InChIInChI=1S/C13H22ClN3OS/c1-16(2)7-9-5-10(18)8-17(9)11(6-15)12-3-4-13(14)19-12/h3-4,9-11,18H,5-8,15H2,1-2H3
InChIKeyWLWSSMRTWVLTKT-UHFFFAOYSA-N
MW303.86 g/mol
LogP1.40
Rot. Bonds5

About 1-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol

1-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol (PubChem CID 66054405) has the molecular formula C13H22ClN3OS and a molecular weight of 303.86 g/mol. Its IUPAC name is 1-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
PubChem CID66054405
Molecular FormulaC13H22ClN3OS
Molecular Weight303.86 g/mol
Exact Mass303.12
IUPAC Name1-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)CC1CC(O)CN1C(CN)c1ccc(Cl)s1
InChIInChI=1S/C13H22ClN3OS/c1-16(2)7-9-5-10(18)8-17(9)11(6-15)12-3-4-13(14)19-12/h3-4,9-11,18H,5-8,15H2,1-2H3
InChIKeyWLWSSMRTWVLTKT-UHFFFAOYSA-N
XLogP1.40
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.86
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-amino-1-(3-bromophenyl)ethyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66054404
2-(5-chlorothiophen-2-yl)-2-(5-ethyl-2-methylmorpholin-4-yl)ethanamine
CID 54984060
2-(5-chlorothiophen-2-yl)-2-(2-methylpiperidin-1-yl)ethanamine
CID 43146867
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(5-chlorothiophen-2-yl)ethanamine
CID 102725518
2-(5-chlorothiophen-2-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanamine
CID 63603631
1-(3-amino-2-hydroxypropyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 104643439
5-[(dimethylamino)methyl]-1-pentan-2-ylpyrrolidin-3-ol
CID 107886038
1-[3-amino-3-(2-chlorophenyl)propyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66052930
1-[2-(aminomethyl)-3-chlorophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66054390
2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butanamide
CID 66057242
2-(5-chlorothiophen-2-yl)-2-(2-ethylmorpholin-4-yl)ethanamine
CID 43562503
1-(5-chloro-2-pyridinyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66051832

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol (CID 66054405) is 1-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol is CN(C)CC1CC(O)CN1C(CN)c1ccc(Cl)s1.
What is the InChIKey of 1-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The InChIKey is WLWSSMRTWVLTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3OS/c1-16(2)7-9-5-10(18)8-17(9)11(6-15)12-3-4-13(14)19-12/h3-4,9-11,18H,5-8,15H2,1-2H3.
What are the key properties of 1-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
1-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol has a molecular weight of 303.86 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 66054405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).