1-(2,4-dimethylphenoxy)-3-(hex-5-ynylamino)propan-2-ol

C17H25NO2 — CID 106211708

IUPAC1-(2,4-dimethylphenoxy)-3-(hex-5-ynylamino)propan-2-ol
SMILESC#CCCCCNCC(O)COc1ccc(C)cc1C
InChIInChI=1S/C17H25NO2/c1-4-5-6-7-10-18-12-16(19)13-20-17-9-8-14(2)11-15(17)3/h1,8-9,11,16,18-19H,5-7,10,12-13H2,2-3H3
InChIKeyKRVRSDJWPOEJDG-UHFFFAOYSA-N
MW275.39 g/mol
LogP2.44
Rot. Bonds9

About 1-(2,4-dimethylphenoxy)-3-(hex-5-ynylamino)propan-2-ol

1-(2,4-dimethylphenoxy)-3-(hex-5-ynylamino)propan-2-ol (PubChem CID 106211708) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-(2,4-dimethylphenoxy)-3-(hex-5-ynylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2,4-dimethylphenoxy)-3-(hex-5-ynylamino)propan-2-ol
PubChem CID106211708
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-(2,4-dimethylphenoxy)-3-(hex-5-ynylamino)propan-2-ol
SMILESC#CCCCCNCC(O)COc1ccc(C)cc1C
InChIInChI=1S/C17H25NO2/c1-4-5-6-7-10-18-12-16(19)13-20-17-9-8-14(2)11-15(17)3/h1,8-9,11,16,18-19H,5-7,10,12-13H2,2-3H3
InChIKeyKRVRSDJWPOEJDG-UHFFFAOYSA-N
XLogP2.44
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2,4-dimethylphenoxy)-3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]propan-2-ol
CID 16637006
1-(2,6-dimethylphenoxy)-3-(hex-5-ynylamino)propan-2-ol
CID 106211488
1-(2,4-dimethylphenoxy)-3-(2-thiophen-3-ylethylamino)propan-2-ol
CID 61473977
1-(2,5-dimethylphenoxy)-3-(4-methylpentylamino)propan-2-ol
CID 60745298
1-(3-chlorophenoxy)-3-(hex-5-ynylamino)propan-2-ol
CID 106211470
1-(2,5-dimethylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol
CID 63967113
1-(2,4-dimethylphenoxy)-3-(pyridin-2-ylmethylamino)propan-2-ol
CID 60633896
1-(2,4-dimethylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol
CID 106229993
(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-[[1-(hydroxymethyl)cyclopropyl]methylamino]propan-2-ol
CID 115454663
1-(2,4-dimethylphenoxy)-3-[(4-methyl-1,3-thiazol-2-yl)methylamino]propan-2-ol
CID 61043492

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenoxy)-3-(hex-5-ynylamino)propan-2-ol?
The IUPAC name of 1-(2,4-dimethylphenoxy)-3-(hex-5-ynylamino)propan-2-ol (CID 106211708) is 1-(2,4-dimethylphenoxy)-3-(hex-5-ynylamino)propan-2-ol.
What is the SMILES notation for 1-(2,4-dimethylphenoxy)-3-(hex-5-ynylamino)propan-2-ol?
The canonical SMILES for 1-(2,4-dimethylphenoxy)-3-(hex-5-ynylamino)propan-2-ol is C#CCCCCNCC(O)COc1ccc(C)cc1C.
What is the InChIKey of 1-(2,4-dimethylphenoxy)-3-(hex-5-ynylamino)propan-2-ol?
The InChIKey is KRVRSDJWPOEJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-4-5-6-7-10-18-12-16(19)13-20-17-9-8-14(2)11-15(17)3/h1,8-9,11,16,18-19H,5-7,10,12-13H2,2-3H3.
What are the key properties of 1-(2,4-dimethylphenoxy)-3-(hex-5-ynylamino)propan-2-ol?
1-(2,4-dimethylphenoxy)-3-(hex-5-ynylamino)propan-2-ol has a molecular weight of 275.39 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenoxy)-3-(hex-5-ynylamino)propan-2-ol is sourced from PubChem (CID 106211708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).