3-[2-(2,4-dimethoxyphenyl)ethylamino]propane-1-thiol

C13H21NO2S — CID 115225109

IUPAC3-[2-(2,4-dimethoxyphenyl)ethylamino]propane-1-thiol
SMILESCOc1ccc(CCNCCCS)c(OC)c1
InChIInChI=1S/C13H21NO2S/c1-15-12-5-4-11(13(10-12)16-2)6-8-14-7-3-9-17/h4-5,10,14,17H,3,6-9H2,1-2H3
InChIKeyCLYBRZQJXXVOIP-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.16
Rot. Bonds8

About 3-[2-(2,4-dimethoxyphenyl)ethylamino]propane-1-thiol

3-[2-(2,4-dimethoxyphenyl)ethylamino]propane-1-thiol (PubChem CID 115225109) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 3-[2-(2,4-dimethoxyphenyl)ethylamino]propane-1-thiol.

Molecular Properties

Compound Name3-[2-(2,4-dimethoxyphenyl)ethylamino]propane-1-thiol
PubChem CID115225109
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name3-[2-(2,4-dimethoxyphenyl)ethylamino]propane-1-thiol
SMILESCOc1ccc(CCNCCCS)c(OC)c1
InChIInChI=1S/C13H21NO2S/c1-15-12-5-4-11(13(10-12)16-2)6-8-14-7-3-9-17/h4-5,10,14,17H,3,6-9H2,1-2H3
InChIKeyCLYBRZQJXXVOIP-UHFFFAOYSA-N
XLogP2.16
TPSA30.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dimethoxyphenyl)propane-1-thiol
CID 94681824
3-[2-(2-methoxyphenyl)ethylamino]propane-1-thiol
CID 115225180
2-[(2,4-dimethoxyphenyl)methylamino]ethanethiol
CID 115223928
3-[(2-chloro-4-methoxyphenyl)methylamino]propane-1-thiol
CID 115224893
N-[2-(2,4-dimethoxyphenyl)ethyl]-3-sulfanylpropanamide
CID 115168006
N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215620
N-[(2,4-dimethoxyphenyl)methyl]-3-fluoropropan-1-amine
CID 81105409
2-[3-[(2,4-dimethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17213990
N-[(2,4-dimethoxyphenyl)methyl]heptan-1-amine
CID 4719115
N-[(2,4-dimethoxyphenyl)methyl]hexan-1-amine
CID 4722370
4-[2-(2,5-dimethoxyphenyl)ethylamino]butan-1-ol
CID 115217746
N-[2-(2,4-dimethoxyphenyl)ethyl]cyclopropanamine
CID 62801628

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dimethoxyphenyl)ethylamino]propane-1-thiol?
The IUPAC name of 3-[2-(2,4-dimethoxyphenyl)ethylamino]propane-1-thiol (CID 115225109) is 3-[2-(2,4-dimethoxyphenyl)ethylamino]propane-1-thiol.
What is the SMILES notation for 3-[2-(2,4-dimethoxyphenyl)ethylamino]propane-1-thiol?
The canonical SMILES for 3-[2-(2,4-dimethoxyphenyl)ethylamino]propane-1-thiol is COc1ccc(CCNCCCS)c(OC)c1.
What is the InChIKey of 3-[2-(2,4-dimethoxyphenyl)ethylamino]propane-1-thiol?
The InChIKey is CLYBRZQJXXVOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-15-12-5-4-11(13(10-12)16-2)6-8-14-7-3-9-17/h4-5,10,14,17H,3,6-9H2,1-2H3.
What are the key properties of 3-[2-(2,4-dimethoxyphenyl)ethylamino]propane-1-thiol?
3-[2-(2,4-dimethoxyphenyl)ethylamino]propane-1-thiol has a molecular weight of 255.38 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dimethoxyphenyl)ethylamino]propane-1-thiol is sourced from PubChem (CID 115225109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).