2-[2-methoxy-4-[1-[(3-methylthiophen-2-yl)methylamino]ethyl]phenoxy]ethanol

C17H23NO3S — CID 110908335

IUPAC2-[2-methoxy-4-[1-[(3-methylthiophen-2-yl)methylamino]ethyl]phenoxy]ethanol
SMILESCOc1cc(C(C)NCc2sccc2C)ccc1OCCO
InChIInChI=1S/C17H23NO3S/c1-12-6-9-22-17(12)11-18-13(2)14-4-5-15(21-8-7-19)16(10-14)20-3/h4-6,9-10,13,18-19H,7-8,11H2,1-3H3
InChIKeyLYDPSSITRFMVND-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.29
Rot. Bonds8

About 2-[2-methoxy-4-[1-[(3-methylthiophen-2-yl)methylamino]ethyl]phenoxy]ethanol

2-[2-methoxy-4-[1-[(3-methylthiophen-2-yl)methylamino]ethyl]phenoxy]ethanol (PubChem CID 110908335) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 2-[2-methoxy-4-[1-[(3-methylthiophen-2-yl)methylamino]ethyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[2-methoxy-4-[1-[(3-methylthiophen-2-yl)methylamino]ethyl]phenoxy]ethanol
PubChem CID110908335
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name2-[2-methoxy-4-[1-[(3-methylthiophen-2-yl)methylamino]ethyl]phenoxy]ethanol
SMILESCOc1cc(C(C)NCc2sccc2C)ccc1OCCO
InChIInChI=1S/C17H23NO3S/c1-12-6-9-22-17(12)11-18-13(2)14-4-5-15(21-8-7-19)16(10-14)20-3/h4-6,9-10,13,18-19H,7-8,11H2,1-3H3
InChIKeyLYDPSSITRFMVND-UHFFFAOYSA-N
XLogP3.29
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-methoxy-4-[1-(1,3-thiazol-2-ylmethylamino)ethyl]phenoxy]ethanol
CID 110928652
(1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 97230685
2-[2-methoxy-4-[1-(pyridin-4-ylmethylamino)ethyl]phenoxy]ethanol
CID 110908334
2-[2-methoxy-4-[(1S)-1-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]phenoxy]ethanol
CID 95331813
3-[[[(1S)-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethyl]amino]methyl]phenol
CID 95336432
2-[2-methoxy-4-[1-[(3-methylimidazol-4-yl)methylamino]ethyl]phenoxy]ethanol
CID 119110227
(1R)-1-(4-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 81350040
(2S)-2-amino-2-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethanol
CID 66515047
2-[[(1S)-1-(3,4-dimethoxyphenyl)ethyl]amino]ethanol
CID 7242151
(2R)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]propanoic acid
CID 95003448
1-ethyl-3-[(1R)-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethyl]urea
CID 94192184
2-[4-[1-[(2,6-dimethylpyrimidin-4-yl)amino]ethyl]-2-methoxyphenoxy]ethanol
CID 51086959

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[1-[(3-methylthiophen-2-yl)methylamino]ethyl]phenoxy]ethanol?
The IUPAC name of 2-[2-methoxy-4-[1-[(3-methylthiophen-2-yl)methylamino]ethyl]phenoxy]ethanol (CID 110908335) is 2-[2-methoxy-4-[1-[(3-methylthiophen-2-yl)methylamino]ethyl]phenoxy]ethanol.
What is the SMILES notation for 2-[2-methoxy-4-[1-[(3-methylthiophen-2-yl)methylamino]ethyl]phenoxy]ethanol?
The canonical SMILES for 2-[2-methoxy-4-[1-[(3-methylthiophen-2-yl)methylamino]ethyl]phenoxy]ethanol is COc1cc(C(C)NCc2sccc2C)ccc1OCCO.
What is the InChIKey of 2-[2-methoxy-4-[1-[(3-methylthiophen-2-yl)methylamino]ethyl]phenoxy]ethanol?
The InChIKey is LYDPSSITRFMVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-12-6-9-22-17(12)11-18-13(2)14-4-5-15(21-8-7-19)16(10-14)20-3/h4-6,9-10,13,18-19H,7-8,11H2,1-3H3.
What are the key properties of 2-[2-methoxy-4-[1-[(3-methylthiophen-2-yl)methylamino]ethyl]phenoxy]ethanol?
2-[2-methoxy-4-[1-[(3-methylthiophen-2-yl)methylamino]ethyl]phenoxy]ethanol has a molecular weight of 321.44 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[1-[(3-methylthiophen-2-yl)methylamino]ethyl]phenoxy]ethanol is sourced from PubChem (CID 110908335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).