1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-4,6-dihydroxyphenyl]-3-methylbutan-1-one

C18H29NO5 — CID 134146662

IUPAC1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-4,6-dihydroxyphenyl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1c(O)cc(O)cc1OCC(O)CNC(C)(C)C
InChIInChI=1S/C18H29NO5/c1-11(2)6-14(22)17-15(23)7-12(20)8-16(17)24-10-13(21)9-19-18(3,4)5/h7-8,11,13,19-21,23H,6,9-10H2,1-5H3
InChIKeyUWTOUZPELWCYJE-UHFFFAOYSA-N
MW339.43 g/mol
LogP2.45
Rot. Bonds8

About 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-4,6-dihydroxyphenyl]-3-methylbutan-1-one

1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-4,6-dihydroxyphenyl]-3-methylbutan-1-one (PubChem CID 134146662) has the molecular formula C18H29NO5 and a molecular weight of 339.43 g/mol. Its IUPAC name is 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-4,6-dihydroxyphenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-4,6-dihydroxyphenyl]-3-methylbutan-1-one
PubChem CID134146662
Molecular FormulaC18H29NO5
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC Name1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-4,6-dihydroxyphenyl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1c(O)cc(O)cc1OCC(O)CNC(C)(C)C
InChIInChI=1S/C18H29NO5/c1-11(2)6-14(22)17-15(23)7-12(20)8-16(17)24-10-13(21)9-19-18(3,4)5/h7-8,11,13,19-21,23H,6,9-10H2,1-5H3
InChIKeyUWTOUZPELWCYJE-UHFFFAOYSA-N
XLogP2.45
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-4,6-dihydroxyphenyl]-3-methylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-4,6-dihydroxyphenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-4,6-dihydroxyphenyl]-3-methylbutan-1-one (CID 134146662) is 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-4,6-dihydroxyphenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-4,6-dihydroxyphenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-4,6-dihydroxyphenyl]-3-methylbutan-1-one is CC(C)CC(=O)c1c(O)cc(O)cc1OCC(O)CNC(C)(C)C.
What is the InChIKey of 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-4,6-dihydroxyphenyl]-3-methylbutan-1-one?
The InChIKey is UWTOUZPELWCYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO5/c1-11(2)6-14(22)17-15(23)7-12(20)8-16(17)24-10-13(21)9-19-18(3,4)5/h7-8,11,13,19-21,23H,6,9-10H2,1-5H3.
What are the key properties of 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-4,6-dihydroxyphenyl]-3-methylbutan-1-one?
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-4,6-dihydroxyphenyl]-3-methylbutan-1-one has a molecular weight of 339.43 g/mol, XLogP of 2.45, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-4,6-dihydroxyphenyl]-3-methylbutan-1-one is sourced from PubChem (CID 134146662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).