5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]benzene-1,3-diol;hydrobromide

C18H24BrNO4 — CID 3084673

IUPAC5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]benzene-1,3-diol;hydrobromide
SMILESBr.CC(C)(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
InChIInChI=1S/C18H23NO4.BrH/c1-18(2,10-12-3-5-14(20)6-4-12)19-11-17(23)13-7-15(21)9-16(22)8-13;/h3-9,17,19-23H,10-11H2,1-2H3;1H
InChIKeyIIDXPLDBRDRJBC-UHFFFAOYSA-N
MW398.30 g/mol
LogP3.03
Rot. Bonds6

About 5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]benzene-1,3-diol;hydrobromide

5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]benzene-1,3-diol;hydrobromide (PubChem CID 3084673) has the molecular formula C18H24BrNO4 and a molecular weight of 398.30 g/mol. Its IUPAC name is 5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]benzene-1,3-diol;hydrobromide.

Molecular Properties

Compound Name5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]benzene-1,3-diol;hydrobromide
PubChem CID3084673
Molecular FormulaC18H24BrNO4
Molecular Weight398.30 g/mol
Exact Mass397.09
IUPAC Name5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]benzene-1,3-diol;hydrobromide
SMILESBr.CC(C)(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
InChIInChI=1S/C18H23NO4.BrH/c1-18(2,10-12-3-5-14(20)6-4-12)19-11-17(23)13-7-15(21)9-16(22)8-13;/h3-9,17,19-23H,10-11H2,1-2H3;1H
InChIKeyIIDXPLDBRDRJBC-UHFFFAOYSA-N
XLogP3.03
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 53.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-hydroxy-5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]phenyl]acetonitrile
CID 21325152
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol
CID 67929030
5-[1-hydroxy-2-[(4-hydroxyphenyl)methylamino]ethyl]benzene-1,3-diol
CID 71368839
3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[2-(4-methylphenyl)ethyl]benzamide
CID 143112752
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(1S)-1-phenylethyl]acetamide
CID 68841243
1-(4-acetylpiperazin-1-yl)-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]ethanone
CID 68837079
N-[(3-chloro-4-methylphenyl)methyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide
CID 68838662
5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol;5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol
CID 90002784
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(2-propoxyethyl)acetamide
CID 68838640
N-(cyclohexylmethyl)-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide
CID 68837438
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-ethoxypropyl)acetamide
CID 68840830
N-[2-(diethylamino)ethyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-methylacetamide
CID 68841486

Frequently Asked Questions

What is the IUPAC name of 5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]benzene-1,3-diol;hydrobromide?
The IUPAC name of 5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]benzene-1,3-diol;hydrobromide (CID 3084673) is 5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]benzene-1,3-diol;hydrobromide.
What is the SMILES notation for 5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]benzene-1,3-diol;hydrobromide?
The canonical SMILES for 5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]benzene-1,3-diol;hydrobromide is Br.CC(C)(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1.
What is the InChIKey of 5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]benzene-1,3-diol;hydrobromide?
The InChIKey is IIDXPLDBRDRJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4.BrH/c1-18(2,10-12-3-5-14(20)6-4-12)19-11-17(23)13-7-15(21)9-16(22)8-13;/h3-9,17,19-23H,10-11H2,1-2H3;1H.
What are the key properties of 5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]benzene-1,3-diol;hydrobromide?
5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]benzene-1,3-diol;hydrobromide has a molecular weight of 398.30 g/mol, XLogP of 3.03, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]benzene-1,3-diol;hydrobromide is sourced from PubChem (CID 3084673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).