1-(3,5-dimethylphenoxy)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol

C16H27NO3 — CID 104760352

IUPAC1-(3,5-dimethylphenoxy)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol
SMILESCOC(C)(C)CNCC(O)COc1cc(C)cc(C)c1
InChIInChI=1S/C16H27NO3/c1-12-6-13(2)8-15(7-12)20-10-14(18)9-17-11-16(3,4)19-5/h6-8,14,17-18H,9-11H2,1-5H3
InChIKeyNBCLXJKYIDBXEO-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.06
Rot. Bonds8

About 1-(3,5-dimethylphenoxy)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol

1-(3,5-dimethylphenoxy)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol (PubChem CID 104760352) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-(3,5-dimethylphenoxy)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-(3,5-dimethylphenoxy)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol
PubChem CID104760352
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name1-(3,5-dimethylphenoxy)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol
SMILESCOC(C)(C)CNCC(O)COc1cc(C)cc(C)c1
InChIInChI=1S/C16H27NO3/c1-12-6-13(2)8-15(7-12)20-10-14(18)9-17-11-16(3,4)19-5/h6-8,14,17-18H,9-11H2,1-5H3
InChIKeyNBCLXJKYIDBXEO-UHFFFAOYSA-N
XLogP2.06
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylbutan-2-ol
CID 65106826
1-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106247253
(2S)-1-(tert-butylamino)-3-(3,5-dimethylphenoxy)propan-2-ol
CID 780164
1-(3,5-dimethylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 60633357
methyl 2-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]acetate
CID 60904477
2-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropan-1-ol
CID 44785140
1-(3,5-dimethylphenoxy)-3-(3-fluoropropylamino)propan-2-ol
CID 114266956
1-(3,5-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol chloride
CID 21237849
1-(3,5-dimethylphenoxy)-3-(3-methylbutan-2-ylamino)propan-2-ol
CID 60632289
2-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-N-ethylacetamide
CID 60909915
3-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2-methylpropane-1,2-diol
CID 66186467
1-(4-chloro-3-methylphenoxy)-3-[(2-ethoxy-2-methylpropyl)amino]propan-2-ol
CID 114941799

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenoxy)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol?
The IUPAC name of 1-(3,5-dimethylphenoxy)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol (CID 104760352) is 1-(3,5-dimethylphenoxy)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol.
What is the SMILES notation for 1-(3,5-dimethylphenoxy)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol?
The canonical SMILES for 1-(3,5-dimethylphenoxy)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol is COC(C)(C)CNCC(O)COc1cc(C)cc(C)c1.
What is the InChIKey of 1-(3,5-dimethylphenoxy)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol?
The InChIKey is NBCLXJKYIDBXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-12-6-13(2)8-15(7-12)20-10-14(18)9-17-11-16(3,4)19-5/h6-8,14,17-18H,9-11H2,1-5H3.
What are the key properties of 1-(3,5-dimethylphenoxy)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol?
1-(3,5-dimethylphenoxy)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol has a molecular weight of 281.40 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenoxy)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol is sourced from PubChem (CID 104760352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).