1-(3-methylphenoxy)-3-(2-prop-2-ynylsulfanylethylamino)propan-2-ol

C15H21NO2S — CID 106428821

IUPAC1-(3-methylphenoxy)-3-(2-prop-2-ynylsulfanylethylamino)propan-2-ol
SMILESC#CCSCCNCC(O)COc1cccc(C)c1
InChIInChI=1S/C15H21NO2S/c1-3-8-19-9-7-16-11-14(17)12-18-15-6-4-5-13(2)10-15/h1,4-6,10,14,16-17H,7-9,11-12H2,2H3
InChIKeyREVDKALEGBXHEW-UHFFFAOYSA-N
MW279.40 g/mol
LogP1.69
Rot. Bonds9

About 1-(3-methylphenoxy)-3-(2-prop-2-ynylsulfanylethylamino)propan-2-ol

1-(3-methylphenoxy)-3-(2-prop-2-ynylsulfanylethylamino)propan-2-ol (PubChem CID 106428821) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 1-(3-methylphenoxy)-3-(2-prop-2-ynylsulfanylethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3-methylphenoxy)-3-(2-prop-2-ynylsulfanylethylamino)propan-2-ol
PubChem CID106428821
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name1-(3-methylphenoxy)-3-(2-prop-2-ynylsulfanylethylamino)propan-2-ol
SMILESC#CCSCCNCC(O)COc1cccc(C)c1
InChIInChI=1S/C15H21NO2S/c1-3-8-19-9-7-16-11-14(17)12-18-15-6-4-5-13(2)10-15/h1,4-6,10,14,16-17H,7-9,11-12H2,2H3
InChIKeyREVDKALEGBXHEW-UHFFFAOYSA-N
XLogP1.69
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585686
1-(3-methylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 4728846
4-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]butanamide
CID 54937901
(2S)-1-[2-(3-methoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol
CID 97356530
1-(3-methylphenoxy)-3-(3-phenylpropylamino)propan-2-ol;hydrochloride
CID 117067234
1-(3-methylphenoxy)-3-[(4-methylphenyl)methylamino]propan-2-ol
CID 60632284
1-(3-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol
CID 63964669
2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]acetamide
CID 60902288
3-ethyl-1-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]pentan-2-ol
CID 106285812
1-(3-methylphenoxy)-3-(2-pyridin-3-ylethylamino)propan-2-ol
CID 60908884
1-(3-methylphenoxy)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]propan-2-ol
CID 106045312
2,2-difluoro-3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propan-1-ol
CID 106176703

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenoxy)-3-(2-prop-2-ynylsulfanylethylamino)propan-2-ol?
The IUPAC name of 1-(3-methylphenoxy)-3-(2-prop-2-ynylsulfanylethylamino)propan-2-ol (CID 106428821) is 1-(3-methylphenoxy)-3-(2-prop-2-ynylsulfanylethylamino)propan-2-ol.
What is the SMILES notation for 1-(3-methylphenoxy)-3-(2-prop-2-ynylsulfanylethylamino)propan-2-ol?
The canonical SMILES for 1-(3-methylphenoxy)-3-(2-prop-2-ynylsulfanylethylamino)propan-2-ol is C#CCSCCNCC(O)COc1cccc(C)c1.
What is the InChIKey of 1-(3-methylphenoxy)-3-(2-prop-2-ynylsulfanylethylamino)propan-2-ol?
The InChIKey is REVDKALEGBXHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-3-8-19-9-7-16-11-14(17)12-18-15-6-4-5-13(2)10-15/h1,4-6,10,14,16-17H,7-9,11-12H2,2H3.
What are the key properties of 1-(3-methylphenoxy)-3-(2-prop-2-ynylsulfanylethylamino)propan-2-ol?
1-(3-methylphenoxy)-3-(2-prop-2-ynylsulfanylethylamino)propan-2-ol has a molecular weight of 279.40 g/mol, XLogP of 1.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenoxy)-3-(2-prop-2-ynylsulfanylethylamino)propan-2-ol is sourced from PubChem (CID 106428821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).