1-(4-methoxyphenyl)-2-(3-methylsulfanylpropylamino)ethanol

C13H21NO2S — CID 60760535

IUPAC1-(4-methoxyphenyl)-2-(3-methylsulfanylpropylamino)ethanol
SMILESCOc1ccc(C(O)CNCCCSC)cc1
InChIInChI=1S/C13H21NO2S/c1-16-12-6-4-11(5-7-12)13(15)10-14-8-3-9-17-2/h4-7,13-15H,3,8-10H2,1-2H3
InChIKeyCBTWSFRARLBVIP-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.07
Rot. Bonds8

About 1-(4-methoxyphenyl)-2-(3-methylsulfanylpropylamino)ethanol

1-(4-methoxyphenyl)-2-(3-methylsulfanylpropylamino)ethanol (PubChem CID 60760535) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-(3-methylsulfanylpropylamino)ethanol.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-(3-methylsulfanylpropylamino)ethanol
PubChem CID60760535
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name1-(4-methoxyphenyl)-2-(3-methylsulfanylpropylamino)ethanol
SMILESCOc1ccc(C(O)CNCCCSC)cc1
InChIInChI=1S/C13H21NO2S/c1-16-12-6-4-11(5-7-12)13(15)10-14-8-3-9-17-2/h4-7,13-15H,3,8-10H2,1-2H3
InChIKeyCBTWSFRARLBVIP-UHFFFAOYSA-N
XLogP2.07
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.07
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

2-(3-methylsulfanylpropylamino)-1-(4-propan-2-ylphenyl)ethanol
CID 63967355
2-(3-methylsulfanylpropylamino)-1-naphthalen-2-ylethanol
CID 63966471
1-(4-methoxyphenyl)-2-(2-prop-2-enylsulfanylethylamino)ethanol
CID 114187570
N-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 81370452
2-(2-methylsulfanylethylamino)-1-(4-propan-2-ylphenyl)ethanol
CID 63964232
2-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]ethyl carbamate
CID 83209205
1-(4-methoxyphenyl)-2-(prop-2-ynylamino)ethanol
CID 60903384
1-(4-methoxyphenyl)-2-(2-pyridin-4-ylethylamino)ethanol
CID 60909806
1,1-difluoro-3-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]propan-2-ol
CID 114093465
2-hydrazinyl-1-(4-methoxyphenyl)ethanol
CID 21361112
1-(4-methoxyphenyl)-2-(2-methylsulfanylanilino)ethanol
CID 107644674
4-[(1S)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]benzene-1,2-diol
CID 54547683

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-(3-methylsulfanylpropylamino)ethanol?
The IUPAC name of 1-(4-methoxyphenyl)-2-(3-methylsulfanylpropylamino)ethanol (CID 60760535) is 1-(4-methoxyphenyl)-2-(3-methylsulfanylpropylamino)ethanol.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-(3-methylsulfanylpropylamino)ethanol?
The canonical SMILES for 1-(4-methoxyphenyl)-2-(3-methylsulfanylpropylamino)ethanol is COc1ccc(C(O)CNCCCSC)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-(3-methylsulfanylpropylamino)ethanol?
The InChIKey is CBTWSFRARLBVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-16-12-6-4-11(5-7-12)13(15)10-14-8-3-9-17-2/h4-7,13-15H,3,8-10H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-2-(3-methylsulfanylpropylamino)ethanol?
1-(4-methoxyphenyl)-2-(3-methylsulfanylpropylamino)ethanol has a molecular weight of 255.38 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-(3-methylsulfanylpropylamino)ethanol is sourced from PubChem (CID 60760535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).