1-(2,4-dimethylphenoxy)-3-(2-thiophen-3-ylethylamino)propan-2-ol

C17H23NO2S — CID 61473977

IUPAC1-(2,4-dimethylphenoxy)-3-(2-thiophen-3-ylethylamino)propan-2-ol
SMILESCc1ccc(OCC(O)CNCCc2ccsc2)c(C)c1
InChIInChI=1S/C17H23NO2S/c1-13-3-4-17(14(2)9-13)20-11-16(19)10-18-7-5-15-6-8-21-12-15/h3-4,6,8-9,12,16,18-19H,5,7,10-11H2,1-2H3
InChIKeyDTNQTMUVZAMTKK-UHFFFAOYSA-N
MW305.44 g/mol
LogP2.94
Rot. Bonds8

About 1-(2,4-dimethylphenoxy)-3-(2-thiophen-3-ylethylamino)propan-2-ol

1-(2,4-dimethylphenoxy)-3-(2-thiophen-3-ylethylamino)propan-2-ol (PubChem CID 61473977) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is 1-(2,4-dimethylphenoxy)-3-(2-thiophen-3-ylethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2,4-dimethylphenoxy)-3-(2-thiophen-3-ylethylamino)propan-2-ol
PubChem CID61473977
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name1-(2,4-dimethylphenoxy)-3-(2-thiophen-3-ylethylamino)propan-2-ol
SMILESCc1ccc(OCC(O)CNCCc2ccsc2)c(C)c1
InChIInChI=1S/C17H23NO2S/c1-13-3-4-17(14(2)9-13)20-11-16(19)10-18-7-5-15-6-8-21-12-15/h3-4,6,8-9,12,16,18-19H,5,7,10-11H2,1-2H3
InChIKeyDTNQTMUVZAMTKK-UHFFFAOYSA-N
XLogP2.94
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 52.94
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-(2,4-dimethylphenoxy)-3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]propan-2-ol
CID 16637006
1-(2,4-dimethylphenoxy)-3-(hex-5-ynylamino)propan-2-ol
CID 106211708
4-methyl-1-(2-thiophen-3-ylethylamino)pentan-2-ol
CID 107152319
1-(2,4-dimethylphenoxy)-3-[(4-methyl-1,3-thiazol-2-yl)methylamino]propan-2-ol
CID 61043492
(2S)-3-(2-thiophen-3-ylethylamino)propane-1,2-diol
CID 61474151
1-phenylmethoxy-3-(2-thiophen-3-ylethylamino)propan-2-ol
CID 61473661
(2S)-1-(2,4-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol
CID 7013004
3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2,2-difluoropropan-1-ol
CID 106176538
1-(2,4-dimethylphenoxy)-3-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethylamino]propan-2-ol
CID 167860035
1-(2,4-dimethylphenoxy)-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]propan-2-ol
CID 115454663
(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 2293480
1-(2,5-dimethylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 60632864

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenoxy)-3-(2-thiophen-3-ylethylamino)propan-2-ol?
The IUPAC name of 1-(2,4-dimethylphenoxy)-3-(2-thiophen-3-ylethylamino)propan-2-ol (CID 61473977) is 1-(2,4-dimethylphenoxy)-3-(2-thiophen-3-ylethylamino)propan-2-ol.
What is the SMILES notation for 1-(2,4-dimethylphenoxy)-3-(2-thiophen-3-ylethylamino)propan-2-ol?
The canonical SMILES for 1-(2,4-dimethylphenoxy)-3-(2-thiophen-3-ylethylamino)propan-2-ol is Cc1ccc(OCC(O)CNCCc2ccsc2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenoxy)-3-(2-thiophen-3-ylethylamino)propan-2-ol?
The InChIKey is DTNQTMUVZAMTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-13-3-4-17(14(2)9-13)20-11-16(19)10-18-7-5-15-6-8-21-12-15/h3-4,6,8-9,12,16,18-19H,5,7,10-11H2,1-2H3.
What are the key properties of 1-(2,4-dimethylphenoxy)-3-(2-thiophen-3-ylethylamino)propan-2-ol?
1-(2,4-dimethylphenoxy)-3-(2-thiophen-3-ylethylamino)propan-2-ol has a molecular weight of 305.44 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenoxy)-3-(2-thiophen-3-ylethylamino)propan-2-ol is sourced from PubChem (CID 61473977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).