(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol

C18H31NO5 — CID 7998304

IUPAC(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol
SMILESCOc1ccc(OC[C@H](O)CNCCOCCO)c(C(C)(C)C)c1
InChIInChI=1S/C18H31NO5/c1-18(2,3)16-11-15(22-4)5-6-17(16)24-13-14(21)12-19-7-9-23-10-8-20/h5-6,11,14,19-21H,7-10,12-13H2,1-4H3/t14-/m1/s1
InChIKeyCMQOEVXWFDPEEL-CQSZACIVSA-N
MW341.45 g/mol
LogP1.33
Rot. Bonds11

About (2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol

(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol (PubChem CID 7998304) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is (2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol
PubChem CID7998304
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Name(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol
SMILESCOc1ccc(OC[C@H](O)CNCCOCCO)c(C(C)(C)C)c1
InChIInChI=1S/C18H31NO5/c1-18(2,3)16-11-15(22-4)5-6-17(16)24-13-14(21)12-19-7-9-23-10-8-20/h5-6,11,14,19-21H,7-10,12-13H2,1-4H3/t14-/m1/s1
InChIKeyCMQOEVXWFDPEEL-CQSZACIVSA-N
XLogP1.33
TPSA80.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 41135244
1-[2-(2-hydroxyethoxy)ethylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 60633049
2-[[(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]amino]-2-methylpropan-1-ol
CID 39915376
(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 2133971
1-(2-tert-butyl-4-methoxyphenoxy)butan-2-ol
CID 60879729
1-(1-adamantylamino)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol
CID 132585840
[(2S)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 100798601
1-(4-fluorophenoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol
CID 60632924
(2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol
CID 7998050
1-(2-tert-butyl-4-methoxyphenoxy)-3-(1-thiophen-2-ylethylamino)propan-2-ol;hydrochloride
CID 138959124

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol?
The IUPAC name of (2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol (CID 7998304) is (2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol.
What is the SMILES notation for (2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol?
The canonical SMILES for (2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol is COc1ccc(OC[C@H](O)CNCCOCCO)c(C(C)(C)C)c1.
What is the InChIKey of (2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol?
The InChIKey is CMQOEVXWFDPEEL-CQSZACIVSA-N. The full InChI is InChI=1S/C18H31NO5/c1-18(2,3)16-11-15(22-4)5-6-17(16)24-13-14(21)12-19-7-9-23-10-8-20/h5-6,11,14,19-21H,7-10,12-13H2,1-4H3/t14-/m1/s1.
What are the key properties of (2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol?
(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol has a molecular weight of 341.45 g/mol, XLogP of 1.33, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol is sourced from PubChem (CID 7998304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).