1-(2,6-dimethylphenoxy)-3-(3-methylbut-2-enylamino)propan-2-ol

C16H25NO2 — CID 106547035

IUPAC1-(2,6-dimethylphenoxy)-3-(3-methylbut-2-enylamino)propan-2-ol
SMILESCC(C)=CCNCC(O)COc1c(C)cccc1C
InChIInChI=1S/C16H25NO2/c1-12(2)8-9-17-10-15(18)11-19-16-13(3)6-5-7-14(16)4/h5-8,15,17-18H,9-11H2,1-4H3
InChIKeyNPYNEXCTMYXNFS-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.60
Rot. Bonds7

About 1-(2,6-dimethylphenoxy)-3-(3-methylbut-2-enylamino)propan-2-ol

1-(2,6-dimethylphenoxy)-3-(3-methylbut-2-enylamino)propan-2-ol (PubChem CID 106547035) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 1-(2,6-dimethylphenoxy)-3-(3-methylbut-2-enylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2,6-dimethylphenoxy)-3-(3-methylbut-2-enylamino)propan-2-ol
PubChem CID106547035
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name1-(2,6-dimethylphenoxy)-3-(3-methylbut-2-enylamino)propan-2-ol
SMILESCC(C)=CCNCC(O)COc1c(C)cccc1C
InChIInChI=1S/C16H25NO2/c1-12(2)8-9-17-10-15(18)11-19-16-13(3)6-5-7-14(16)4/h5-8,15,17-18H,9-11H2,1-4H3
InChIKeyNPYNEXCTMYXNFS-UHFFFAOYSA-N
XLogP2.60
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-dimethylphenoxy)-3-(2-methylbutylamino)propan-2-ol
CID 62692017
1-(2,6-dimethylphenoxy)-3-(3-hydroxypropylamino)propan-2-ol
CID 60633561
1-(2,6-dimethylphenoxy)-3-(pentylamino)propan-2-ol
CID 60633323
1-(2,6-dimethylphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol
CID 63967301
1-[(2-cyclopropyl-2-hydroxyethyl)amino]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 63296307
1-(2,6-dimethylphenoxy)-3-[(1-methylcyclobutyl)methylamino]propan-2-ol
CID 106813078
1-(2,6-dimethylphenoxy)-3-(4-methoxybutylamino)propan-2-ol
CID 60969294
1-(3,4-dichlorophenoxy)-3-(3-methylbut-2-enylamino)propan-2-ol
CID 106188238
2-[2-hydroxy-3-(3-methylbut-2-enylamino)propoxy]benzonitrile
CID 106188785
1-anilino-3-(2,6-dimethylphenoxy)propan-2-ol
CID 60903981
1-(cyclopropylamino)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 43090638
1-(2,6-dimethylphenoxy)-3-(hex-5-ynylamino)propan-2-ol
CID 106211488

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenoxy)-3-(3-methylbut-2-enylamino)propan-2-ol?
The IUPAC name of 1-(2,6-dimethylphenoxy)-3-(3-methylbut-2-enylamino)propan-2-ol (CID 106547035) is 1-(2,6-dimethylphenoxy)-3-(3-methylbut-2-enylamino)propan-2-ol.
What is the SMILES notation for 1-(2,6-dimethylphenoxy)-3-(3-methylbut-2-enylamino)propan-2-ol?
The canonical SMILES for 1-(2,6-dimethylphenoxy)-3-(3-methylbut-2-enylamino)propan-2-ol is CC(C)=CCNCC(O)COc1c(C)cccc1C.
What is the InChIKey of 1-(2,6-dimethylphenoxy)-3-(3-methylbut-2-enylamino)propan-2-ol?
The InChIKey is NPYNEXCTMYXNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-12(2)8-9-17-10-15(18)11-19-16-13(3)6-5-7-14(16)4/h5-8,15,17-18H,9-11H2,1-4H3.
What are the key properties of 1-(2,6-dimethylphenoxy)-3-(3-methylbut-2-enylamino)propan-2-ol?
1-(2,6-dimethylphenoxy)-3-(3-methylbut-2-enylamino)propan-2-ol has a molecular weight of 263.38 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenoxy)-3-(3-methylbut-2-enylamino)propan-2-ol is sourced from PubChem (CID 106547035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).