2-(2,5-dimethoxy-4-prop-2-ynylsulfanylphenyl)ethanamine

C13H17NO2S — CID 169149320

IUPAC2-(2,5-dimethoxy-4-prop-2-ynylsulfanylphenyl)ethanamine
SMILESC#CCSc1cc(OC)c(CCN)cc1OC
InChIInChI=1S/C13H17NO2S/c1-4-7-17-13-9-11(15-2)10(5-6-14)8-12(13)16-3/h1,8-9H,5-7,14H2,2-3H3
InChIKeyBWTBPZDUQOTNBE-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.93
Rot. Bonds6

About 2-(2,5-dimethoxy-4-prop-2-ynylsulfanylphenyl)ethanamine

2-(2,5-dimethoxy-4-prop-2-ynylsulfanylphenyl)ethanamine (PubChem CID 169149320) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-(2,5-dimethoxy-4-prop-2-ynylsulfanylphenyl)ethanamine.

Molecular Properties

Compound Name2-(2,5-dimethoxy-4-prop-2-ynylsulfanylphenyl)ethanamine
PubChem CID169149320
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name2-(2,5-dimethoxy-4-prop-2-ynylsulfanylphenyl)ethanamine
SMILESC#CCSc1cc(OC)c(CCN)cc1OC
InChIInChI=1S/C13H17NO2S/c1-4-7-17-13-9-11(15-2)10(5-6-14)8-12(13)16-3/h1,8-9H,5-7,14H2,2-3H3
InChIKeyBWTBPZDUQOTNBE-UHFFFAOYSA-N
XLogP1.93
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dimethoxy-4-prop-2-enylsulfanylphenyl)ethanamine
CID 12063256
2-[4-(2,2-difluoroethylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 12063258
2-[4-(3-fluorobutylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 162733833
2-[4-(1,1-difluoropent-4-ynylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 169149410
2-(4-cyclopropylsulfanyl-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine
CID 71493482
2-(4-ethynyl-2,5-dimethoxyphenyl)ethanamine;hydrochloride
CID 76967015
2-[4-(2-fluoroethyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534578
2-(4-fluoro-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine
CID 71493307
2-[4-(1,1-difluorobut-3-ynyl)-2,5-dimethoxyphenyl]ethanamine
CID 169149409
2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)ethanamine
CID 15915366
2-[4-(3,3-difluoropropyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534566
2,5-bis(2-aminoethyl)-4-methoxyphenol
CID 117274744

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxy-4-prop-2-ynylsulfanylphenyl)ethanamine?
The IUPAC name of 2-(2,5-dimethoxy-4-prop-2-ynylsulfanylphenyl)ethanamine (CID 169149320) is 2-(2,5-dimethoxy-4-prop-2-ynylsulfanylphenyl)ethanamine.
What is the SMILES notation for 2-(2,5-dimethoxy-4-prop-2-ynylsulfanylphenyl)ethanamine?
The canonical SMILES for 2-(2,5-dimethoxy-4-prop-2-ynylsulfanylphenyl)ethanamine is C#CCSc1cc(OC)c(CCN)cc1OC.
What is the InChIKey of 2-(2,5-dimethoxy-4-prop-2-ynylsulfanylphenyl)ethanamine?
The InChIKey is BWTBPZDUQOTNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-4-7-17-13-9-11(15-2)10(5-6-14)8-12(13)16-3/h1,8-9H,5-7,14H2,2-3H3.
What are the key properties of 2-(2,5-dimethoxy-4-prop-2-ynylsulfanylphenyl)ethanamine?
2-(2,5-dimethoxy-4-prop-2-ynylsulfanylphenyl)ethanamine has a molecular weight of 251.35 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxy-4-prop-2-ynylsulfanylphenyl)ethanamine is sourced from PubChem (CID 169149320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).