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

C13H21NO3S — CID 63965784

IUPAC1-(2-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol
SMILESCOc1ccccc1OCC(O)CNCCSC
InChIInChI=1S/C13H21NO3S/c1-16-12-5-3-4-6-13(12)17-10-11(15)9-14-7-8-18-2/h3-6,11,14-15H,7-10H2,1-2H3
InChIKeyXLARGAQRIAEOCM-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.39
Rot. Bonds9

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

1-(2-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol (PubChem CID 63965784) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 1-(2-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol
PubChem CID63965784
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name1-(2-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol
SMILESCOc1ccccc1OCC(O)CNCCSC
InChIInChI=1S/C13H21NO3S/c1-16-12-5-3-4-6-13(12)17-10-11(15)9-14-7-8-18-2/h3-6,11,14-15H,7-10H2,1-2H3
InChIKeyXLARGAQRIAEOCM-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

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1-(3-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol
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CID 63647463
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1-[(2-cyclopropyl-2-hydroxyethyl)amino]-3-(2-methoxyphenoxy)propan-2-ol
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1-(2-methoxyphenoxy)-3-(1,2-oxazol-3-ylmethylamino)propan-2-ol
CID 81177818
1-(2-imidazol-1-ylethylamino)-3-(2-methoxyphenoxy)propan-2-ol
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CID 3516

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol?
The IUPAC name of 1-(2-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol (CID 63965784) is 1-(2-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol.
What is the SMILES notation for 1-(2-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol?
The canonical SMILES for 1-(2-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol is COc1ccccc1OCC(O)CNCCSC.
What is the InChIKey of 1-(2-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol?
The InChIKey is XLARGAQRIAEOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-16-12-5-3-4-6-13(12)17-10-11(15)9-14-7-8-18-2/h3-6,11,14-15H,7-10H2,1-2H3.
What are the key properties of 1-(2-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol?
1-(2-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-(2-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol is sourced from PubChem (CID 63965784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).