5-[(dimethylamino)methyl]-1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol

C16H24N2O2S — CID 66057230

IUPAC5-[(dimethylamino)methyl]-1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol
SMILESCN(C)CC1CC(O)CN1Cc1cc(C#CCCO)cs1
InChIInChI=1S/C16H24N2O2S/c1-17(2)9-14-8-15(20)10-18(14)11-16-7-13(12-21-16)5-3-4-6-19/h7,12,14-15,19-20H,4,6,8-11H2,1-2H3
InChIKeyKRNLLXMFIMSGSX-UHFFFAOYSA-N
MW308.45 g/mol
LogP0.98
Rot. Bonds5

About 5-[(dimethylamino)methyl]-1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol

5-[(dimethylamino)methyl]-1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol (PubChem CID 66057230) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]-1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol
PubChem CID66057230
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name5-[(dimethylamino)methyl]-1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol
SMILESCN(C)CC1CC(O)CN1Cc1cc(C#CCCO)cs1
InChIInChI=1S/C16H24N2O2S/c1-17(2)9-14-8-15(20)10-18(14)11-16-7-13(12-21-16)5-3-4-6-19/h7,12,14-15,19-20H,4,6,8-11H2,1-2H3
InChIKeyKRNLLXMFIMSGSX-UHFFFAOYSA-N
XLogP0.98
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of 5-[(dimethylamino)methyl]-1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol (CID 66057230) is 5-[(dimethylamino)methyl]-1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 5-[(dimethylamino)methyl]-1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for 5-[(dimethylamino)methyl]-1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol is CN(C)CC1CC(O)CN1Cc1cc(C#CCCO)cs1.
What is the InChIKey of 5-[(dimethylamino)methyl]-1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol?
The InChIKey is KRNLLXMFIMSGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-17(2)9-14-8-15(20)10-18(14)11-16-7-13(12-21-16)5-3-4-6-19/h7,12,14-15,19-20H,4,6,8-11H2,1-2H3.
What are the key properties of 5-[(dimethylamino)methyl]-1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol?
5-[(dimethylamino)methyl]-1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol has a molecular weight of 308.45 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methyl]-1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 66057230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).