[(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium

C11H18NO3+ — CID 25271692

IUPAC[(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium
SMILESCC(C)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1
InChIInChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3/p+1/t11-/m1/s1
InChIKeyLMOINURANNBYCM-LLVKDONJSA-O
MW212.27 g/mol
LogP0.10
Rot. Bonds4

About [(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium

[(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium (PubChem CID 25271692) has the molecular formula C11H18NO3+ and a molecular weight of 212.27 g/mol. Its IUPAC name is [(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium.

Molecular Properties

Compound Name[(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium
PubChem CID25271692
Molecular FormulaC11H18NO3+
Molecular Weight212.27 g/mol
Exact Mass212.13
IUPAC Name[(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium
SMILESCC(C)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1
InChIInChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3/p+1/t11-/m1/s1
InChIKeyLMOINURANNBYCM-LLVKDONJSA-O
XLogP0.10
TPSA77.30 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

bis([2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium);sulfate
CID 24835641
ethane;5-[1-hydroxy-2-(methylamino)ethyl]benzene-1,3-diol
CID 143733652
5-(2-amino-1-hydroxyethyl)benzene-1,3-diol
CID 12534519
5-[2-(2-aminoethylamino)-1-hydroxyethyl]benzene-1,3-diol
CID 110176309
5-[1-hydroxy-2-[2-(4-hydroxyphenyl)propylamino]ethyl]benzene-1,3-diol
CID 14369545
[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-propan-2-ylazanium
CID 6918909
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2,3-dihydroxybutanedioic acid
CID 175330304
1-[3-[(1R)-2-amino-1-hydroxyethyl]-5-hydroxyphenyl]propane-1,2-diol
CID 70004410
[(2R)-2-hydroxy-2-phenylethyl]-[(1R)-1-phenylethyl]azanium
CID 2102131
[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]azanium
CID 38988422
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
5-[2-[1-(4-aminophenyl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,3-diol
CID 67537362

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium?
The IUPAC name of [(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium (CID 25271692) is [(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium.
What is the SMILES notation for [(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium?
The canonical SMILES for [(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium is CC(C)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1.
What is the InChIKey of [(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium?
The InChIKey is LMOINURANNBYCM-LLVKDONJSA-O. The full InChI is InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3/p+1/t11-/m1/s1.
What are the key properties of [(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium?
[(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium has a molecular weight of 212.27 g/mol, XLogP of 0.10, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium is sourced from PubChem (CID 25271692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).