2-[[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]amino]-2-ethylpropane-1,3-diol

C16H27NO4 — CID 103601368

IUPAC2-[[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]amino]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)NCC(O)COc1c(C)cccc1C
InChIInChI=1S/C16H27NO4/c1-4-16(10-18,11-19)17-8-14(20)9-21-15-12(2)6-5-7-13(15)3/h5-7,14,17-20H,4,8-11H2,1-3H3
InChIKeyIENQQIKERBMULW-UHFFFAOYSA-N
MW297.40 g/mol
LogP0.77
Rot. Bonds9

About 2-[[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]amino]-2-ethylpropane-1,3-diol

2-[[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]amino]-2-ethylpropane-1,3-diol (PubChem CID 103601368) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-[[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]amino]-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-[[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]amino]-2-ethylpropane-1,3-diol
PubChem CID103601368
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name2-[[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]amino]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)NCC(O)COc1c(C)cccc1C
InChIInChI=1S/C16H27NO4/c1-4-16(10-18,11-19)17-8-14(20)9-21-15-12(2)6-5-7-13(15)3/h5-7,14,17-20H,4,8-11H2,1-3H3
InChIKeyIENQQIKERBMULW-UHFFFAOYSA-N
XLogP0.77
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,6-dichlorophenoxy)-3-(3-ethylpentan-3-ylamino)propan-2-ol
CID 65039959
2-ethyl-2-[[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]butan-1-ol
CID 62518668
2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-ethylbutan-1-ol
CID 62517973
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-anilino-3-(2,6-dimethylphenoxy)propan-2-ol
CID 60903981
1-(2,6-dimethylphenoxy)-3-(pentylamino)propan-2-ol
CID 60633323
1-(cyclopropylamino)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 43090638
1-(3-ethylpentan-3-ylamino)-3-(2-methoxyphenoxy)propan-2-ol
CID 65038779
1-(2,6-dimethylphenoxy)-3-[(2,2,3,3-tetramethylcyclopropyl)amino]propan-2-ol
CID 79352285
1-(2,6-dimethylphenoxy)-3-(4,4,4-trifluorobutan-2-ylamino)propan-2-ol
CID 103778824
1-(2,6-dimethylphenoxy)-3-[(1-methylcyclobutyl)methylamino]propan-2-ol
CID 106813078

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]amino]-2-ethylpropane-1,3-diol?
The IUPAC name of 2-[[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]amino]-2-ethylpropane-1,3-diol (CID 103601368) is 2-[[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]amino]-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-[[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]amino]-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-[[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]amino]-2-ethylpropane-1,3-diol is CCC(CO)(CO)NCC(O)COc1c(C)cccc1C.
What is the InChIKey of 2-[[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]amino]-2-ethylpropane-1,3-diol?
The InChIKey is IENQQIKERBMULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-4-16(10-18,11-19)17-8-14(20)9-21-15-12(2)6-5-7-13(15)3/h5-7,14,17-20H,4,8-11H2,1-3H3.
What are the key properties of 2-[[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]amino]-2-ethylpropane-1,3-diol?
2-[[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]amino]-2-ethylpropane-1,3-diol has a molecular weight of 297.40 g/mol, XLogP of 0.77, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]amino]-2-ethylpropane-1,3-diol is sourced from PubChem (CID 103601368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).