1-(2,5-dimethylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol

C15H25NO2S — CID 63967113

IUPAC1-(2,5-dimethylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol
SMILESCSCCCNCC(O)COc1cc(C)ccc1C
InChIInChI=1S/C15H25NO2S/c1-12-5-6-13(2)15(9-12)18-11-14(17)10-16-7-4-8-19-3/h5-6,9,14,16-17H,4,7-8,10-11H2,1-3H3
InChIKeyWHQZDVOYXGPLNQ-UHFFFAOYSA-N
MW283.44 g/mol
LogP2.39
Rot. Bonds9

About 1-(2,5-dimethylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol

1-(2,5-dimethylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol (PubChem CID 63967113) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is 1-(2,5-dimethylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2,5-dimethylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol
PubChem CID63967113
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC Name1-(2,5-dimethylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol
SMILESCSCCCNCC(O)COc1cc(C)ccc1C
InChIInChI=1S/C15H25NO2S/c1-12-5-6-13(2)15(9-12)18-11-14(17)10-16-7-4-8-19-3/h5-6,9,14,16-17H,4,7-8,10-11H2,1-3H3
InChIKeyWHQZDVOYXGPLNQ-UHFFFAOYSA-N
XLogP2.39
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylphenoxy)-3-(4-methylpentylamino)propan-2-ol
CID 60745298
1-(2,5-dimethylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 60632864
1-(2,5-dimethylphenoxy)-3-(2-methoxypropylamino)propan-2-ol
CID 102697861
1-(4-chloro-3-methylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol
CID 63966916
1-(2,5-dimethylphenoxy)-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]propan-2-ol
CID 106400654
2-[[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]amino]-N-propan-2-ylacetamide
CID 60909776
1-(2,4-dimethylphenoxy)-3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]propan-2-ol
CID 16637006
2-[(2S)-3-(2-aminoethylamino)-2-hydroxypropoxy]-4-methylbenzonitrile
CID 142614193
1-(2,4-dimethylphenoxy)-3-(hex-5-ynylamino)propan-2-ol
CID 106211708
(2S)-1-chloro-3-(2,5-dimethylphenoxy)propan-2-ol
CID 101343601
[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 6940353
1-(2,5-dimethylphenoxy)-3-(3-methylpentan-2-ylamino)propan-2-ol
CID 61463540

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol?
The IUPAC name of 1-(2,5-dimethylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol (CID 63967113) is 1-(2,5-dimethylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol.
What is the SMILES notation for 1-(2,5-dimethylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol?
The canonical SMILES for 1-(2,5-dimethylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol is CSCCCNCC(O)COc1cc(C)ccc1C.
What is the InChIKey of 1-(2,5-dimethylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol?
The InChIKey is WHQZDVOYXGPLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S/c1-12-5-6-13(2)15(9-12)18-11-14(17)10-16-7-4-8-19-3/h5-6,9,14,16-17H,4,7-8,10-11H2,1-3H3.
What are the key properties of 1-(2,5-dimethylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol?
1-(2,5-dimethylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol has a molecular weight of 283.44 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol is sourced from PubChem (CID 63967113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).