3-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol

C14H19NO3 — CID 54970322

IUPAC3-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol
SMILESCOc1ccc(C#CCO)cc1CN(C)CCO
InChIInChI=1S/C14H19NO3/c1-15(7-9-17)11-13-10-12(4-3-8-16)5-6-14(13)18-2/h5-6,10,16-17H,7-9,11H2,1-2H3
InChIKeyZSBILDDIFQEEHT-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.46
Rot. Bonds5

About 3-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol

3-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol (PubChem CID 54970322) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol
PubChem CID54970322
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol
SMILESCOc1ccc(C#CCO)cc1CN(C)CCO
InChIInChI=1S/C14H19NO3/c1-15(7-9-17)11-13-10-12(4-3-8-16)5-6-14(13)18-2/h5-6,10,16-17H,7-9,11H2,1-2H3
InChIKeyZSBILDDIFQEEHT-UHFFFAOYSA-N
XLogP0.46
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.46
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

3-[3-[[cyclobutyl(2-hydroxyethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol
CID 102869818
3-[3-[[cyclopentylmethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol
CID 63631805
2-[methyl-[(2,4,5-trimethoxyphenyl)methyl]amino]ethanol
CID 112683473
3-(4-methoxy-3-methylphenyl)prop-2-yn-1-ol
CID 60799682
1-[[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]methyl-methylamino]propan-2-ol
CID 62337153
3-[3-(cyclobutyloxymethyl)-4-methoxyphenyl]prop-2-yn-1-ol
CID 62141418
1-ethyl-3-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]imidazol-2-one
CID 80580206
4-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]piperazine-2,6-dione
CID 66084624
2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethanol;hydrochloride
CID 2963067
3-(4-methoxy-3-nitrophenyl)prop-2-yn-1-ol
CID 169485534
3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 112663926
2-[(4-methoxy-3-methylphenyl)methyl-methylamino]ethanol
CID 115216225

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol (CID 54970322) is 3-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol is COc1ccc(C#CCO)cc1CN(C)CCO.
What is the InChIKey of 3-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol?
The InChIKey is ZSBILDDIFQEEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-15(7-9-17)11-13-10-12(4-3-8-16)5-6-14(13)18-2/h5-6,10,16-17H,7-9,11H2,1-2H3.
What are the key properties of 3-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol?
3-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol has a molecular weight of 249.31 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 54970322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).