4-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]but-3-yn-1-ol

C16H23NO2S — CID 115987066

IUPAC4-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]but-3-yn-1-ol
SMILESCOc1ccc(CN(C)CCSC)cc1C#CCCO
InChIInChI=1S/C16H23NO2S/c1-17(9-11-20-3)13-14-7-8-16(19-2)15(12-14)6-4-5-10-18/h7-8,12,18H,5,9-11,13H2,1-3H3
InChIKeyDURDGUIGMZXLNC-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.22
Rot. Bonds7

About 4-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]but-3-yn-1-ol

4-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]but-3-yn-1-ol (PubChem CID 115987066) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 4-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]but-3-yn-1-ol
PubChem CID115987066
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name4-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]but-3-yn-1-ol
SMILESCOc1ccc(CN(C)CCSC)cc1C#CCCO
InChIInChI=1S/C16H23NO2S/c1-17(9-11-20-3)13-14-7-8-16(19-2)15(12-14)6-4-5-10-18/h7-8,12,18H,5,9-11,13H2,1-3H3
InChIKeyDURDGUIGMZXLNC-UHFFFAOYSA-N
XLogP2.22
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarboximidamide
CID 112660240
4-[2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 107754533
(E)-3-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 115987097
N-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methoxy-N-methylpropan-1-amine
CID 63009502
2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethanol;hydrochloride
CID 2963067
4-[5-[[methyl(2-methylsulfanylethyl)amino]methyl]thiophen-3-yl]but-3-yn-1-ol
CID 112663914
4-[5-[[methyl(2-methylsulfanylethyl)amino]methyl]thiophen-2-yl]but-3-yn-1-ol
CID 112663907
2-[3-(4-chlorobut-1-ynyl)-4-methoxyphenyl]acetic acid
CID 170468567
4-[3-[[2-methoxyethyl(methyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54970325
N-butan-2-yl-3-(4-hydroxybut-1-ynyl)-4-methoxy-N-methylbenzamide
CID 61034218
4-[2-methoxy-5-(pentan-2-yloxymethyl)phenyl]but-3-yn-1-ol
CID 102983285
3-(4-hydroxybut-1-ynyl)-N-(1-hydroxypropan-2-yl)-4-methoxy-N-methylbenzamide
CID 104553597

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]but-3-yn-1-ol (CID 115987066) is 4-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]but-3-yn-1-ol is COc1ccc(CN(C)CCSC)cc1C#CCCO.
What is the InChIKey of 4-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]but-3-yn-1-ol?
The InChIKey is DURDGUIGMZXLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-17(9-11-20-3)13-14-7-8-16(19-2)15(12-14)6-4-5-10-18/h7-8,12,18H,5,9-11,13H2,1-3H3.
What are the key properties of 4-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]but-3-yn-1-ol?
4-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]but-3-yn-1-ol has a molecular weight of 293.43 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 115987066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).