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

C13H19NO2S — CID 12063256

IUPAC2-(2,5-dimethoxy-4-prop-2-enylsulfanylphenyl)ethanamine
SMILESC=CCSc1cc(OC)c(CCN)cc1OC
InChIInChI=1S/C13H19NO2S/c1-4-7-17-13-9-11(15-2)10(5-6-14)8-12(13)16-3/h4,8-9H,1,5-7,14H2,2-3H3
InChIKeyBXCMEIZBXNLJKM-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.48
Rot. Bonds7

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

2-(2,5-dimethoxy-4-prop-2-enylsulfanylphenyl)ethanamine (PubChem CID 12063256) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-(2,5-dimethoxy-4-prop-2-enylsulfanylphenyl)ethanamine.

Molecular Properties

Compound Name2-(2,5-dimethoxy-4-prop-2-enylsulfanylphenyl)ethanamine
PubChem CID12063256
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-(2,5-dimethoxy-4-prop-2-enylsulfanylphenyl)ethanamine
SMILESC=CCSc1cc(OC)c(CCN)cc1OC
InChIInChI=1S/C13H19NO2S/c1-4-7-17-13-9-11(15-2)10(5-6-14)8-12(13)16-3/h4,8-9H,1,5-7,14H2,2-3H3
InChIKeyBXCMEIZBXNLJKM-UHFFFAOYSA-N
XLogP2.48
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,2-difluoroethylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 12063258
2-[4-(3-fluorobutylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 162733833
2-(2,5-dimethoxy-4-prop-2-ynylsulfanylphenyl)ethanamine
CID 169149320
2-[4-(2-fluoroethyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534578
2-[4-(3,3-difluoropropyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534566
2-(4-cyclopropylsulfanyl-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine
CID 71493482
2-(4-fluoro-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine
CID 71493307
2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)ethanamine
CID 15915366
2,5-bis(2-aminoethyl)-4-methoxyphenol
CID 117274744
3-(2,5-dimethoxy-4-pentylphenyl)propan-1-amine
CID 176899183
2-[2,5-dimethoxy-4-(2,2,2-trifluoroethyl)phenyl]ethanamine
CID 57498513
2-[4-(2,2-difluoroethylselanyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534515

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxy-4-prop-2-enylsulfanylphenyl)ethanamine?
The IUPAC name of 2-(2,5-dimethoxy-4-prop-2-enylsulfanylphenyl)ethanamine (CID 12063256) is 2-(2,5-dimethoxy-4-prop-2-enylsulfanylphenyl)ethanamine.
What is the SMILES notation for 2-(2,5-dimethoxy-4-prop-2-enylsulfanylphenyl)ethanamine?
The canonical SMILES for 2-(2,5-dimethoxy-4-prop-2-enylsulfanylphenyl)ethanamine is C=CCSc1cc(OC)c(CCN)cc1OC.
What is the InChIKey of 2-(2,5-dimethoxy-4-prop-2-enylsulfanylphenyl)ethanamine?
The InChIKey is BXCMEIZBXNLJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-4-7-17-13-9-11(15-2)10(5-6-14)8-12(13)16-3/h4,8-9H,1,5-7,14H2,2-3H3.
What are the key properties of 2-(2,5-dimethoxy-4-prop-2-enylsulfanylphenyl)ethanamine?
2-(2,5-dimethoxy-4-prop-2-enylsulfanylphenyl)ethanamine has a molecular weight of 253.37 g/mol, XLogP of 2.48, 7 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-enylsulfanylphenyl)ethanamine is sourced from PubChem (CID 12063256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).