3-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]sulfinylpropan-1-ol

C13H21NO4S — CID 171534622

IUPAC3-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]sulfinylpropan-1-ol
SMILESCOc1cc(S(=O)CCCO)c(OC)cc1CCN
InChIInChI=1S/C13H21NO4S/c1-17-11-9-13(19(16)7-3-6-15)12(18-2)8-10(11)4-5-14/h8-9,15H,3-7,14H2,1-2H3
InChIKeyFVYYKLIHEUCDFL-UHFFFAOYSA-N
MW287.38 g/mol
LogP0.69
Rot. Bonds8

About 3-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]sulfinylpropan-1-ol

3-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]sulfinylpropan-1-ol (PubChem CID 171534622) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]sulfinylpropan-1-ol.

Molecular Properties

Compound Name3-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]sulfinylpropan-1-ol
PubChem CID171534622
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name3-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]sulfinylpropan-1-ol
SMILESCOc1cc(S(=O)CCCO)c(OC)cc1CCN
InChIInChI=1S/C13H21NO4S/c1-17-11-9-13(19(16)7-3-6-15)12(18-2)8-10(11)4-5-14/h8-9,15H,3-7,14H2,1-2H3
InChIKeyFVYYKLIHEUCDFL-UHFFFAOYSA-N
XLogP0.69
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfinyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534504
1-amino-2-(2,5-dimethoxy-4-propylsulfinylphenyl)ethane-1,1-diol
CID 171534569
2,5-bis(2-aminoethyl)-4-methoxyphenol
CID 117274744
2-(4-fluoro-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine
CID 71493307
2-[2,5-dimethoxy-4-(2,2,2-trifluoroethyl)phenyl]ethanamine
CID 57498513
1-amino-2-(4-ethylsulfinyl-2,5-dimethoxyphenyl)ethane-1,1-diol
CID 171534528
1-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]-2-methylpropan-1-one
CID 171534658
4-butylsulfinyl-3-methoxyaniline
CID 81194261
2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)ethanamine
CID 15915366
3-(5-ethyl-4-fluoro-2-methoxyphenyl)propan-1-ol
CID 117303114
3-methoxy-4-nonylsulfinylaniline
CID 81206546
2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2,5-dimethoxyphenyl]ethanamine
CID 169149363

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]sulfinylpropan-1-ol?
The IUPAC name of 3-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]sulfinylpropan-1-ol (CID 171534622) is 3-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]sulfinylpropan-1-ol.
What is the SMILES notation for 3-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]sulfinylpropan-1-ol?
The canonical SMILES for 3-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]sulfinylpropan-1-ol is COc1cc(S(=O)CCCO)c(OC)cc1CCN.
What is the InChIKey of 3-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]sulfinylpropan-1-ol?
The InChIKey is FVYYKLIHEUCDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-17-11-9-13(19(16)7-3-6-15)12(18-2)8-10(11)4-5-14/h8-9,15H,3-7,14H2,1-2H3.
What are the key properties of 3-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]sulfinylpropan-1-ol?
3-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]sulfinylpropan-1-ol has a molecular weight of 287.38 g/mol, XLogP of 0.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]sulfinylpropan-1-ol is sourced from PubChem (CID 171534622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).