1-[(3-ethoxy-4-methoxyphenyl)methylamino]-2-thiophen-2-ylpropan-2-ol

C17H23NO3S — CID 111440651

IUPAC1-[(3-ethoxy-4-methoxyphenyl)methylamino]-2-thiophen-2-ylpropan-2-ol
SMILESCCOc1cc(CNCC(C)(O)c2cccs2)ccc1OC
InChIInChI=1S/C17H23NO3S/c1-4-21-15-10-13(7-8-14(15)20-3)11-18-12-17(2,19)16-6-5-9-22-16/h5-10,18-19H,4,11-12H2,1-3H3
InChIKeyVMYGZFCEORHHTH-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.15
Rot. Bonds8

About 1-[(3-ethoxy-4-methoxyphenyl)methylamino]-2-thiophen-2-ylpropan-2-ol

1-[(3-ethoxy-4-methoxyphenyl)methylamino]-2-thiophen-2-ylpropan-2-ol (PubChem CID 111440651) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 1-[(3-ethoxy-4-methoxyphenyl)methylamino]-2-thiophen-2-ylpropan-2-ol.

Molecular Properties

Compound Name1-[(3-ethoxy-4-methoxyphenyl)methylamino]-2-thiophen-2-ylpropan-2-ol
PubChem CID111440651
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name1-[(3-ethoxy-4-methoxyphenyl)methylamino]-2-thiophen-2-ylpropan-2-ol
SMILESCCOc1cc(CNCC(C)(O)c2cccs2)ccc1OC
InChIInChI=1S/C17H23NO3S/c1-4-21-15-10-13(7-8-14(15)20-3)11-18-12-17(2,19)16-6-5-9-22-16/h5-10,18-19H,4,11-12H2,1-3H3
InChIKeyVMYGZFCEORHHTH-UHFFFAOYSA-N
XLogP3.15
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 ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine
CID 78963168
N-[(3-ethoxy-4-methoxyphenyl)methyl]ethanamine
CID 4717500
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111823888
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4717191
2-[[(3-ethoxy-4-methoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129327
4-[[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methyl]benzonitrile
CID 111440639
N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 61058131
N-[(3-ethoxy-4-methoxyphenyl)methyl]propan-1-amine
CID 4717518
N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-1-amine
CID 4717536
2-[[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methyl]-5-methoxyphenol
CID 111440552
6-[(3-ethoxy-4-methoxyphenyl)methylamino]hexan-1-ol
CID 103924096
1-(3-ethoxy-4-methoxyphenyl)-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 63305644

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methylamino]-2-thiophen-2-ylpropan-2-ol?
The IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methylamino]-2-thiophen-2-ylpropan-2-ol (CID 111440651) is 1-[(3-ethoxy-4-methoxyphenyl)methylamino]-2-thiophen-2-ylpropan-2-ol.
What is the SMILES notation for 1-[(3-ethoxy-4-methoxyphenyl)methylamino]-2-thiophen-2-ylpropan-2-ol?
The canonical SMILES for 1-[(3-ethoxy-4-methoxyphenyl)methylamino]-2-thiophen-2-ylpropan-2-ol is CCOc1cc(CNCC(C)(O)c2cccs2)ccc1OC.
What is the InChIKey of 1-[(3-ethoxy-4-methoxyphenyl)methylamino]-2-thiophen-2-ylpropan-2-ol?
The InChIKey is VMYGZFCEORHHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-4-21-15-10-13(7-8-14(15)20-3)11-18-12-17(2,19)16-6-5-9-22-16/h5-10,18-19H,4,11-12H2,1-3H3.
What are the key properties of 1-[(3-ethoxy-4-methoxyphenyl)methylamino]-2-thiophen-2-ylpropan-2-ol?
1-[(3-ethoxy-4-methoxyphenyl)methylamino]-2-thiophen-2-ylpropan-2-ol has a molecular weight of 321.44 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxy-4-methoxyphenyl)methylamino]-2-thiophen-2-ylpropan-2-ol is sourced from PubChem (CID 111440651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).