2-ethoxy-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]phenol

C16H21NO2S — CID 61223190

IUPAC2-ethoxy-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]phenol
SMILESCCOc1cc(CNC(C)Cc2ccsc2)ccc1O
InChIInChI=1S/C16H21NO2S/c1-3-19-16-9-13(4-5-15(16)18)10-17-12(2)8-14-6-7-20-11-14/h4-7,9,11-12,17-18H,3,8,10H2,1-2H3
InChIKeyLKMPLSLOOBIFLC-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.57
Rot. Bonds7

About 2-ethoxy-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]phenol

2-ethoxy-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]phenol (PubChem CID 61223190) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 2-ethoxy-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]phenol.

Molecular Properties

Compound Name2-ethoxy-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]phenol
PubChem CID61223190
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name2-ethoxy-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]phenol
SMILESCCOc1cc(CNC(C)Cc2ccsc2)ccc1O
InChIInChI=1S/C16H21NO2S/c1-3-19-16-9-13(4-5-15(16)18)10-17-12(2)8-14-6-7-20-11-14/h4-7,9,11-12,17-18H,3,8,10H2,1-2H3
InChIKeyLKMPLSLOOBIFLC-UHFFFAOYSA-N
XLogP3.57
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxy-4-[(1-thiophen-3-ylethylamino)methyl]phenol
CID 55122352
N-[(4-ethoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61223007
N-[(3,4-dimethylphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61223934
3-[(3-ethoxy-4-hydroxyphenyl)methylamino]butanamide
CID 115676860
4-[(but-3-yn-2-ylamino)methyl]-2-ethoxyphenol
CID 114415445
2-ethoxy-4-[[1-(3-hydroxyphenyl)ethylamino]methyl]phenol
CID 43748484
methyl 4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzoate
CID 61473251
2-ethoxy-4-(methylaminomethyl)phenol
CID 16776359
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61221739
N-[(3-chlorophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61222821
2-[(3-ethoxy-4-hydroxyphenyl)methylamino]pentanoic acid
CID 65055711
N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-3-ylpropan-2-amine
CID 61473215

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]phenol?
The IUPAC name of 2-ethoxy-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]phenol (CID 61223190) is 2-ethoxy-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]phenol.
What is the SMILES notation for 2-ethoxy-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]phenol?
The canonical SMILES for 2-ethoxy-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]phenol is CCOc1cc(CNC(C)Cc2ccsc2)ccc1O.
What is the InChIKey of 2-ethoxy-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]phenol?
The InChIKey is LKMPLSLOOBIFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-3-19-16-9-13(4-5-15(16)18)10-17-12(2)8-14-6-7-20-11-14/h4-7,9,11-12,17-18H,3,8,10H2,1-2H3.
What are the key properties of 2-ethoxy-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]phenol?
2-ethoxy-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]phenol has a molecular weight of 291.42 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]phenol is sourced from PubChem (CID 61223190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).