4-[1-(1-thiophen-2-ylethylamino)ethyl]benzene-1,3-diol

C14H17NO2S — CID 43206010

IUPAC4-[1-(1-thiophen-2-ylethylamino)ethyl]benzene-1,3-diol
SMILESCC(NC(C)c1ccc(O)cc1O)c1cccs1
InChIInChI=1S/C14H17NO2S/c1-9(12-6-5-11(16)8-13(12)17)15-10(2)14-4-3-7-18-14/h3-10,15-17H,1-2H3
InChIKeyOKKFALFLCROQTR-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.57
Rot. Bonds4

About 4-[1-(1-thiophen-2-ylethylamino)ethyl]benzene-1,3-diol

4-[1-(1-thiophen-2-ylethylamino)ethyl]benzene-1,3-diol (PubChem CID 43206010) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 4-[1-(1-thiophen-2-ylethylamino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-(1-thiophen-2-ylethylamino)ethyl]benzene-1,3-diol
PubChem CID43206010
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name4-[1-(1-thiophen-2-ylethylamino)ethyl]benzene-1,3-diol
SMILESCC(NC(C)c1ccc(O)cc1O)c1cccs1
InChIInChI=1S/C14H17NO2S/c1-9(12-6-5-11(16)8-13(12)17)15-10(2)14-4-3-7-18-14/h3-10,15-17H,1-2H3
InChIKeyOKKFALFLCROQTR-UHFFFAOYSA-N
XLogP3.57
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.57
H-Bond Donors ≤ 53
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-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]benzene-1,4-diol
CID 81399035
3-fluoro-4-[1-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]phenol
CID 107715315
3-[1-(2,4-dihydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoic acid
CID 43727749
5-methyl-2-[1-[(2-methyl-1-thiophen-2-ylpropyl)amino]ethyl]phenol
CID 43722930
4-[1-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethyl]benzene-1,3-diol
CID 81379941
4-[1-[[(1S)-1-(furan-2-yl)ethyl]amino]ethyl]benzene-1,3-diol
CID 81403637
4-[1-[1-(2-methoxyphenyl)ethylamino]ethyl]benzene-1,3-diol
CID 43202083
2-[1-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]naphthalen-1-ol
CID 81389862
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-thiophen-2-ylethanamine
CID 43206081
1-(2-chlorophenyl)-N-[(1S)-1-thiophen-2-ylethyl]ethanamine
CID 81398285
(1R)-1-(2-chlorophenyl)-N-(1-thiophen-2-ylethyl)ethanamine
CID 81377853
4-(1-hydrazinylethyl)benzene-1,3-diol
CID 53402211

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-thiophen-2-ylethylamino)ethyl]benzene-1,3-diol?
The IUPAC name of 4-[1-(1-thiophen-2-ylethylamino)ethyl]benzene-1,3-diol (CID 43206010) is 4-[1-(1-thiophen-2-ylethylamino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-(1-thiophen-2-ylethylamino)ethyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-(1-thiophen-2-ylethylamino)ethyl]benzene-1,3-diol is CC(NC(C)c1ccc(O)cc1O)c1cccs1.
What is the InChIKey of 4-[1-(1-thiophen-2-ylethylamino)ethyl]benzene-1,3-diol?
The InChIKey is OKKFALFLCROQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-9(12-6-5-11(16)8-13(12)17)15-10(2)14-4-3-7-18-14/h3-10,15-17H,1-2H3.
What are the key properties of 4-[1-(1-thiophen-2-ylethylamino)ethyl]benzene-1,3-diol?
4-[1-(1-thiophen-2-ylethylamino)ethyl]benzene-1,3-diol has a molecular weight of 263.36 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-thiophen-2-ylethylamino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 43206010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).