[(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[(2R)-1-methoxypropan-2-yl]azanium

C18H32NO4+ — CID 2129327

IUPAC[(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[(2R)-1-methoxypropan-2-yl]azanium
SMILESCOC[C@@H](C)[NH2+]C[C@@H](O)COc1ccc(OC)cc1C(C)(C)C
InChIInChI=1S/C18H31NO4/c1-13(11-21-5)19-10-14(20)12-23-17-8-7-15(22-6)9-16(17)18(2,3)4/h7-9,13-14,19-20H,10-12H2,1-6H3/p+1/t13-,14-/m1/s1
InChIKeyHZQMLNNAKGWKSP-ZIAGYGMSSA-O
MW326.46 g/mol
LogP1.33
Rot. Bonds9

About [(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[(2R)-1-methoxypropan-2-yl]azanium

[(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[(2R)-1-methoxypropan-2-yl]azanium (PubChem CID 2129327) has the molecular formula C18H32NO4+ and a molecular weight of 326.46 g/mol. Its IUPAC name is [(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[(2R)-1-methoxypropan-2-yl]azanium.

Molecular Properties

Compound Name[(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[(2R)-1-methoxypropan-2-yl]azanium
PubChem CID2129327
Molecular FormulaC18H32NO4+
Molecular Weight326.46 g/mol
Exact Mass326.23
IUPAC Name[(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[(2R)-1-methoxypropan-2-yl]azanium
SMILESCOC[C@@H](C)[NH2+]C[C@@H](O)COc1ccc(OC)cc1C(C)(C)C
InChIInChI=1S/C18H31NO4/c1-13(11-21-5)19-10-14(20)12-23-17-8-7-15(22-6)9-16(17)18(2,3)4/h7-9,13-14,19-20H,10-12H2,1-6H3/p+1/t13-,14-/m1/s1
InChIKeyHZQMLNNAKGWKSP-ZIAGYGMSSA-O
XLogP1.33
TPSA64.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[(2R)-1-methoxypropan-2-yl]azanium with MolForge

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Related Compounds

1-(2-tert-butyl-4-methoxyphenoxy)butan-2-ol
CID 60879729
[(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[2-(4-methoxyphenyl)ethyl]azanium
CID 2532633
[(2S)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 100798601
(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 2133971
(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 41135244
1-(2-tert-butyl-4-methoxyphenoxy)-3-(ethylamino)propan-2-ol
CID 43090696
1-(2-tert-butyl-4-methoxyphenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol
CID 42909782
2-[[(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]amino]-2-methylpropan-1-ol
CID 39915376
(2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol
CID 7998050
1-amino-4-(2-tert-butyl-4-methoxyphenoxy)butan-2-ol
CID 64812535
(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol
CID 7998304
(2S)-1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 42108841

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[(2R)-1-methoxypropan-2-yl]azanium?
The IUPAC name of [(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[(2R)-1-methoxypropan-2-yl]azanium (CID 2129327) is [(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[(2R)-1-methoxypropan-2-yl]azanium.
What is the SMILES notation for [(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[(2R)-1-methoxypropan-2-yl]azanium?
The canonical SMILES for [(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[(2R)-1-methoxypropan-2-yl]azanium is COC[C@@H](C)[NH2+]C[C@@H](O)COc1ccc(OC)cc1C(C)(C)C.
What is the InChIKey of [(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[(2R)-1-methoxypropan-2-yl]azanium?
The InChIKey is HZQMLNNAKGWKSP-ZIAGYGMSSA-O. The full InChI is InChI=1S/C18H31NO4/c1-13(11-21-5)19-10-14(20)12-23-17-8-7-15(22-6)9-16(17)18(2,3)4/h7-9,13-14,19-20H,10-12H2,1-6H3/p+1/t13-,14-/m1/s1.
What are the key properties of [(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[(2R)-1-methoxypropan-2-yl]azanium?
[(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[(2R)-1-methoxypropan-2-yl]azanium has a molecular weight of 326.46 g/mol, XLogP of 1.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[(2R)-1-methoxypropan-2-yl]azanium is sourced from PubChem (CID 2129327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).