2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]cyclohexan-1-ol

C16H23NO2S — CID 102636228

IUPAC2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]cyclohexan-1-ol
SMILESCN(Cc1cc(C#CCCO)cs1)C1CCCCC1O
InChIInChI=1S/C16H23NO2S/c1-17(15-7-2-3-8-16(15)19)11-14-10-13(12-20-14)6-4-5-9-18/h10,12,15-16,18-19H,2-3,5,7-9,11H2,1H3
InChIKeyKHQSFDKOXUIWJF-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.22
Rot. Bonds4

About 2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]cyclohexan-1-ol

2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]cyclohexan-1-ol (PubChem CID 102636228) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]cyclohexan-1-ol
PubChem CID102636228
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]cyclohexan-1-ol
SMILESCN(Cc1cc(C#CCCO)cs1)C1CCCCC1O
InChIInChI=1S/C16H23NO2S/c1-17(15-7-2-3-8-16(15)19)11-14-10-13(12-20-14)6-4-5-9-18/h10,12,15-16,18-19H,2-3,5,7-9,11H2,1H3
InChIKeyKHQSFDKOXUIWJF-UHFFFAOYSA-N
XLogP2.22
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]cyclohexan-1-ol
CID 102636221
4-[5-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]thiophen-3-yl]but-3-yn-1-ol
CID 105416371
1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,3-trimethylurea
CID 79154642
N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methyloxane-3-carboxamide
CID 62759781
4-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile
CID 62982088
4-[5-[[methyl(2-methylsulfanylethyl)amino]methyl]thiophen-3-yl]but-3-yn-1-ol
CID 112663914
trans-(1S,2S)-2-[methyl(thiophen-2-ylmethyl)amino]cyclohexan-1-ol
CID 102731893
4-[5-[[2-ethoxyethyl(methyl)amino]methyl]thiophen-3-yl]but-3-yn-1-ol
CID 81062349
3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]butanenitrile
CID 63223914
4-[5-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol
CID 55249794
5-[(dimethylamino)methyl]-1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol
CID 66057230
4-[5-(2-cyclobutylethoxymethyl)thiophen-3-yl]but-3-yn-1-ol
CID 106203831

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]cyclohexan-1-ol?
The IUPAC name of 2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]cyclohexan-1-ol (CID 102636228) is 2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]cyclohexan-1-ol.
What is the SMILES notation for 2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]cyclohexan-1-ol?
The canonical SMILES for 2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]cyclohexan-1-ol is CN(Cc1cc(C#CCCO)cs1)C1CCCCC1O.
What is the InChIKey of 2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]cyclohexan-1-ol?
The InChIKey is KHQSFDKOXUIWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-17(15-7-2-3-8-16(15)19)11-14-10-13(12-20-14)6-4-5-9-18/h10,12,15-16,18-19H,2-3,5,7-9,11H2,1H3.
What are the key properties of 2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]cyclohexan-1-ol?
2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]cyclohexan-1-ol has a molecular weight of 293.43 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]cyclohexan-1-ol is sourced from PubChem (CID 102636228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).