1-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylbutan-2-ol

C16H27NO3 — CID 65106826

IUPAC1-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylbutan-2-ol
SMILESCCC(C)(O)CNCC(O)COc1cc(C)cc(C)c1
InChIInChI=1S/C16H27NO3/c1-5-16(4,19)11-17-9-14(18)10-20-15-7-12(2)6-13(3)8-15/h6-8,14,17-19H,5,9-11H2,1-4H3
InChIKeyPTRYEJQTCHQUTB-UHFFFAOYSA-N
MW281.40 g/mol
LogP1.79
Rot. Bonds8

About 1-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylbutan-2-ol

1-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylbutan-2-ol (PubChem CID 65106826) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylbutan-2-ol
PubChem CID65106826
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name1-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylbutan-2-ol
SMILESCCC(C)(O)CNCC(O)COc1cc(C)cc(C)c1
InChIInChI=1S/C16H27NO3/c1-5-16(4,19)11-17-9-14(18)10-20-15-7-12(2)6-13(3)8-15/h6-8,14,17-19H,5,9-11H2,1-4H3
InChIKeyPTRYEJQTCHQUTB-UHFFFAOYSA-N
XLogP1.79
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106247253
1-(3,5-dimethylphenoxy)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol
CID 104760352
1-[[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]-2-methylbutan-2-ol
CID 65111868
4-[2-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propoxy]benzonitrile
CID 65106102
(2S)-1-(tert-butylamino)-3-(3,5-dimethylphenoxy)propan-2-ol
CID 780164
2-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropan-1-ol
CID 44785140
1-(3,5-dimethylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 60633357
methyl 2-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]acetate
CID 60904477
1-(3,5-dimethylphenoxy)-3-(3-fluoropropylamino)propan-2-ol
CID 114266956
2-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-N-ethylacetamide
CID 60909915
1-(3,5-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol chloride
CID 21237849
3-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2-methylpropane-1,2-diol
CID 66186467

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylbutan-2-ol?
The IUPAC name of 1-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylbutan-2-ol (CID 65106826) is 1-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylbutan-2-ol.
What is the SMILES notation for 1-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylbutan-2-ol?
The canonical SMILES for 1-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylbutan-2-ol is CCC(C)(O)CNCC(O)COc1cc(C)cc(C)c1.
What is the InChIKey of 1-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylbutan-2-ol?
The InChIKey is PTRYEJQTCHQUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-5-16(4,19)11-17-9-14(18)10-20-15-7-12(2)6-13(3)8-15/h6-8,14,17-19H,5,9-11H2,1-4H3.
What are the key properties of 1-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylbutan-2-ol?
1-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylbutan-2-ol has a molecular weight of 281.40 g/mol, XLogP of 1.79, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylbutan-2-ol is sourced from PubChem (CID 65106826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).