1-(3-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol

C13H21NO3S — CID 63964669

IUPAC1-(3-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol
SMILESCOc1cccc(OCC(O)CNCCSC)c1
InChIInChI=1S/C13H21NO3S/c1-16-12-4-3-5-13(8-12)17-10-11(15)9-14-6-7-18-2/h3-5,8,11,14-15H,6-7,9-10H2,1-2H3
InChIKeyWBRBPOGKWMLUSE-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.39
Rot. Bonds9

About 1-(3-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol

1-(3-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol (PubChem CID 63964669) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 1-(3-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol
PubChem CID63964669
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name1-(3-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol
SMILESCOc1cccc(OCC(O)CNCCSC)c1
InChIInChI=1S/C13H21NO3S/c1-16-12-4-3-5-13(8-12)17-10-11(15)9-14-6-7-18-2/h3-5,8,11,14-15H,6-7,9-10H2,1-2H3
InChIKeyWBRBPOGKWMLUSE-UHFFFAOYSA-N
XLogP1.39
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]butan-1-ol
CID 106841822
1-(2,2-difluoroethylamino)-3-(3-methoxyphenoxy)propan-2-ol
CID 115406734
1-(2-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol
CID 63965784
1-(2,6-dimethylphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol
CID 63967301
3-[[[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]methyl]pentan-3-ol
CID 65111897
(2S)-1-[2-(3-methoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol
CID 97356530
1-[[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]-2-methylbutan-2-ol
CID 65111868
1-[[1-(hydroxymethyl)cyclopropyl]methylamino]-3-(3-methoxyphenoxy)propan-2-ol
CID 115454816
1-(1-hydroxypropan-2-ylamino)-3-(3-methoxyphenoxy)propan-2-ol
CID 60909725
1-(3-methoxyphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol;hydrochloride
CID 2770265
1-iodo-3-(3-methoxyphenoxy)propan-2-ol
CID 86028408
(2S)-1-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol
CID 39826278

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol?
The IUPAC name of 1-(3-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol (CID 63964669) is 1-(3-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol.
What is the SMILES notation for 1-(3-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol?
The canonical SMILES for 1-(3-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol is COc1cccc(OCC(O)CNCCSC)c1.
What is the InChIKey of 1-(3-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol?
The InChIKey is WBRBPOGKWMLUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-16-12-4-3-5-13(8-12)17-10-11(15)9-14-6-7-18-2/h3-5,8,11,14-15H,6-7,9-10H2,1-2H3.
What are the key properties of 1-(3-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol?
1-(3-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol has a molecular weight of 271.38 g/mol, XLogP of 1.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol is sourced from PubChem (CID 63964669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).