3-[5-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol

C17H23NOS — CID 63683370

IUPAC3-[5-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCN(Cc1ccc(C#CCO)s1)CC1CC2CCC1C2
InChIInChI=1S/C17H23NOS/c1-18(11-15-10-13-4-5-14(15)9-13)12-17-7-6-16(20-17)3-2-8-19/h6-7,13-15,19H,4-5,8-12H2,1H3
InChIKeyOBBXLHAXUQSLCQ-UHFFFAOYSA-N
MW289.44 g/mol
LogP2.96
Rot. Bonds4

About 3-[5-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol

3-[5-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol (PubChem CID 63683370) has the molecular formula C17H23NOS and a molecular weight of 289.44 g/mol. Its IUPAC name is 3-[5-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol
PubChem CID63683370
Molecular FormulaC17H23NOS
Molecular Weight289.44 g/mol
Exact Mass289.15
IUPAC Name3-[5-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCN(Cc1ccc(C#CCO)s1)CC1CC2CCC1C2
InChIInChI=1S/C17H23NOS/c1-18(11-15-10-13-4-5-14(15)9-13)12-17-7-6-16(20-17)3-2-8-19/h6-7,13-15,19H,4-5,8-12H2,1H3
InChIKeyOBBXLHAXUQSLCQ-UHFFFAOYSA-N
XLogP2.96
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[5-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol (CID 63683370) is 3-[5-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol is CN(Cc1ccc(C#CCO)s1)CC1CC2CCC1C2.
What is the InChIKey of 3-[5-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The InChIKey is OBBXLHAXUQSLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NOS/c1-18(11-15-10-13-4-5-14(15)9-13)12-17-7-6-16(20-17)3-2-8-19/h6-7,13-15,19H,4-5,8-12H2,1H3.
What are the key properties of 3-[5-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol?
3-[5-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol has a molecular weight of 289.44 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 63683370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).