2-[1-[2-(5-chlorothiophen-2-yl)ethylamino]ethyl]benzene-1,3-diol

C14H16ClNO2S — CID 106042146

IUPAC2-[1-[2-(5-chlorothiophen-2-yl)ethylamino]ethyl]benzene-1,3-diol
SMILESCC(NCCc1ccc(Cl)s1)c1c(O)cccc1O
InChIInChI=1S/C14H16ClNO2S/c1-9(14-11(17)3-2-4-12(14)18)16-8-7-10-5-6-13(15)19-10/h2-6,9,16-18H,7-8H2,1H3
InChIKeyQYHYOFPOSBRRDD-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.71
Rot. Bonds5

About 2-[1-[2-(5-chlorothiophen-2-yl)ethylamino]ethyl]benzene-1,3-diol

2-[1-[2-(5-chlorothiophen-2-yl)ethylamino]ethyl]benzene-1,3-diol (PubChem CID 106042146) has the molecular formula C14H16ClNO2S and a molecular weight of 297.81 g/mol. Its IUPAC name is 2-[1-[2-(5-chlorothiophen-2-yl)ethylamino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-[2-(5-chlorothiophen-2-yl)ethylamino]ethyl]benzene-1,3-diol
PubChem CID106042146
Molecular FormulaC14H16ClNO2S
Molecular Weight297.81 g/mol
Exact Mass297.06
IUPAC Name2-[1-[2-(5-chlorothiophen-2-yl)ethylamino]ethyl]benzene-1,3-diol
SMILESCC(NCCc1ccc(Cl)s1)c1c(O)cccc1O
InChIInChI=1S/C14H16ClNO2S/c1-9(14-11(17)3-2-4-12(14)18)16-8-7-10-5-6-13(15)19-10/h2-6,9,16-18H,7-8H2,1H3
InChIKeyQYHYOFPOSBRRDD-UHFFFAOYSA-N
XLogP3.71
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.71
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

1-(1,3-benzothiazol-2-yl)-N-[2-(5-chlorothiophen-2-yl)ethyl]ethanamine
CID 103779283
4-[1-[2-(5-chlorothiophen-2-yl)ethylamino]ethyl]-2-methoxyphenol
CID 106041991
N-[2-(5-chlorothiophen-2-yl)ethyl]-1-(1,3-thiazol-4-yl)ethanamine
CID 115879163
N-[2-(5-chlorothiophen-2-yl)ethyl]-1-(4-propylphenyl)ethanamine
CID 106041158
N-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine
CID 106042121
N-[2-(5-chlorothiophen-2-yl)ethyl]pentan-2-amine
CID 115713587
N-[2-(5-chlorothiophen-2-yl)ethyl]-1,1-dimethoxypropan-2-amine
CID 106042292
3-[2-(5-chlorothiophen-2-yl)ethylamino]butanoic acid
CID 106036883
N-[2-(5-chlorothiophen-2-yl)ethyl]-1-[3-(difluoromethoxy)phenyl]ethanamine
CID 106041323
N-[2-(5-chlorothiophen-2-yl)ethyl]-1-(3-nitrophenyl)ethanamine
CID 103716793
N-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,4-dichloro-5-fluorophenyl)ethanamine
CID 106041218
N-[2-(5-chlorothiophen-2-yl)ethyl]heptan-4-amine
CID 106042280

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(5-chlorothiophen-2-yl)ethylamino]ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-[2-(5-chlorothiophen-2-yl)ethylamino]ethyl]benzene-1,3-diol (CID 106042146) is 2-[1-[2-(5-chlorothiophen-2-yl)ethylamino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-[2-(5-chlorothiophen-2-yl)ethylamino]ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-[2-(5-chlorothiophen-2-yl)ethylamino]ethyl]benzene-1,3-diol is CC(NCCc1ccc(Cl)s1)c1c(O)cccc1O.
What is the InChIKey of 2-[1-[2-(5-chlorothiophen-2-yl)ethylamino]ethyl]benzene-1,3-diol?
The InChIKey is QYHYOFPOSBRRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2S/c1-9(14-11(17)3-2-4-12(14)18)16-8-7-10-5-6-13(15)19-10/h2-6,9,16-18H,7-8H2,1H3.
What are the key properties of 2-[1-[2-(5-chlorothiophen-2-yl)ethylamino]ethyl]benzene-1,3-diol?
2-[1-[2-(5-chlorothiophen-2-yl)ethylamino]ethyl]benzene-1,3-diol has a molecular weight of 297.81 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(5-chlorothiophen-2-yl)ethylamino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 106042146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).