3-[5-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol

C15H21NO2S — CID 63712300

IUPAC3-[5-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCN(Cc1ccc(C#CCO)s1)CC1CCOCC1
InChIInChI=1S/C15H21NO2S/c1-16(11-13-6-9-18-10-7-13)12-15-5-4-14(19-15)3-2-8-17/h4-5,13,17H,6-12H2,1H3
InChIKeyPBRDAKOPMTWAOZ-UHFFFAOYSA-N
MW279.40 g/mol
LogP1.95
Rot. Bonds4

About 3-[5-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol

3-[5-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol (PubChem CID 63712300) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 3-[5-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol
PubChem CID63712300
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name3-[5-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCN(Cc1ccc(C#CCO)s1)CC1CCOCC1
InChIInChI=1S/C15H21NO2S/c1-16(11-13-6-9-18-10-7-13)12-15-5-4-14(19-15)3-2-8-17/h4-5,13,17H,6-12H2,1H3
InChIKeyPBRDAKOPMTWAOZ-UHFFFAOYSA-N
XLogP1.95
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol (CID 63712300) is 3-[5-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol is CN(Cc1ccc(C#CCO)s1)CC1CCOCC1.
What is the InChIKey of 3-[5-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The InChIKey is PBRDAKOPMTWAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-16(11-13-6-9-18-10-7-13)12-15-5-4-14(19-15)3-2-8-17/h4-5,13,17H,6-12H2,1H3.
What are the key properties of 3-[5-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol?
3-[5-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol has a molecular weight of 279.40 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 63712300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).