2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methoxyphenol

C16H21NO2S — CID 43737388

IUPAC2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(CNC(C)c2cc(C)sc2C)c1
InChIInChI=1S/C16H21NO2S/c1-10-7-15(12(3)20-10)11(2)17-9-13-8-14(19-4)5-6-16(13)18/h5-8,11,17-18H,9H2,1-4H3
InChIKeyKXVRSURSVHCOKB-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.93
Rot. Bonds5

About 2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methoxyphenol

2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methoxyphenol (PubChem CID 43737388) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methoxyphenol
PubChem CID43737388
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(CNC(C)c2cc(C)sc2C)c1
InChIInChI=1S/C16H21NO2S/c1-10-7-15(12(3)20-10)11(2)17-9-13-8-14(19-4)5-6-16(13)18/h5-8,11,17-18H,9H2,1-4H3
InChIKeyKXVRSURSVHCOKB-UHFFFAOYSA-N
XLogP3.93
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methylphenol
CID 63324725
2-[1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]ethyl]-4-methoxyphenol
CID 43737447
4-methoxy-2-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81368054
4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzene-1,2-diol
CID 43432460
2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-4-methoxyphenol
CID 79254235
4-methoxy-2-[(pentan-3-ylamino)methyl]phenol
CID 28611091
2-[(2-hydroxy-5-methoxyphenyl)methylamino]propane-1,3-diol
CID 65310161
4-methoxy-2-[(1-pyridin-4-ylethylamino)methyl]phenol
CID 43202313
N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 66242816
2-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-4-methylphenol
CID 81371547
2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-1-(3-methoxyphenyl)ethanol
CID 81133562
4-methoxy-2-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]phenol
CID 103923964

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methoxyphenol?
The IUPAC name of 2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methoxyphenol (CID 43737388) is 2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methoxyphenol.
What is the SMILES notation for 2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methoxyphenol?
The canonical SMILES for 2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methoxyphenol is COc1ccc(O)c(CNC(C)c2cc(C)sc2C)c1.
What is the InChIKey of 2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methoxyphenol?
The InChIKey is KXVRSURSVHCOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-10-7-15(12(3)20-10)11(2)17-9-13-8-14(19-4)5-6-16(13)18/h5-8,11,17-18H,9H2,1-4H3.
What are the key properties of 2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methoxyphenol?
2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methoxyphenol has a molecular weight of 291.42 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methoxyphenol is sourced from PubChem (CID 43737388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).