1-(2-tert-butyl-4-methoxyphenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol

C20H35NO4 — CID 42909782

IUPAC1-(2-tert-butyl-4-methoxyphenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol
SMILESCOc1ccc(OCC(O)CNCCCOC(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C20H35NO4/c1-15(2)24-11-7-10-21-13-16(22)14-25-19-9-8-17(23-6)12-18(19)20(3,4)5/h8-9,12,15-16,21-22H,7,10-11,13-14H2,1-6H3
InChIKeyJVVOCQARBKPLPV-UHFFFAOYSA-N
MW353.50 g/mol
LogP3.14
Rot. Bonds11

About 1-(2-tert-butyl-4-methoxyphenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol

1-(2-tert-butyl-4-methoxyphenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol (PubChem CID 42909782) has the molecular formula C20H35NO4 and a molecular weight of 353.50 g/mol. Its IUPAC name is 1-(2-tert-butyl-4-methoxyphenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2-tert-butyl-4-methoxyphenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol
PubChem CID42909782
Molecular FormulaC20H35NO4
Molecular Weight353.50 g/mol
Exact Mass353.26
IUPAC Name1-(2-tert-butyl-4-methoxyphenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol
SMILESCOc1ccc(OCC(O)CNCCCOC(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C20H35NO4/c1-15(2)24-11-7-10-21-13-16(22)14-25-19-9-8-17(23-6)12-18(19)20(3,4)5/h8-9,12,15-16,21-22H,7,10-11,13-14H2,1-6H3
InChIKeyJVVOCQARBKPLPV-UHFFFAOYSA-N
XLogP3.14
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol
CID 7998304
(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 2133971
2-[[(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]amino]-2-methylpropan-1-ol
CID 39915376
1-(2-tert-butyl-4-methoxyphenoxy)butan-2-ol
CID 60879729
[(2S)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 100798601
1-(2-tert-butyl-4-methoxyphenoxy)-3-(1-thiophen-2-ylethylamino)propan-2-ol;hydrochloride
CID 138959124
1-(1-adamantylamino)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol
CID 132585840
[(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[(2R)-1-methoxypropan-2-yl]azanium
CID 2129327
[(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[2-(4-methoxyphenyl)ethyl]azanium
CID 2532633
1-(2-tert-butyl-4-methoxyphenoxy)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-ol
CID 138961003

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-4-methoxyphenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol?
The IUPAC name of 1-(2-tert-butyl-4-methoxyphenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol (CID 42909782) is 1-(2-tert-butyl-4-methoxyphenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol.
What is the SMILES notation for 1-(2-tert-butyl-4-methoxyphenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol?
The canonical SMILES for 1-(2-tert-butyl-4-methoxyphenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol is COc1ccc(OCC(O)CNCCCOC(C)C)c(C(C)(C)C)c1.
What is the InChIKey of 1-(2-tert-butyl-4-methoxyphenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol?
The InChIKey is JVVOCQARBKPLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO4/c1-15(2)24-11-7-10-21-13-16(22)14-25-19-9-8-17(23-6)12-18(19)20(3,4)5/h8-9,12,15-16,21-22H,7,10-11,13-14H2,1-6H3.
What are the key properties of 1-(2-tert-butyl-4-methoxyphenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol?
1-(2-tert-butyl-4-methoxyphenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol has a molecular weight of 353.50 g/mol, XLogP of 3.14, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-4-methoxyphenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol is sourced from PubChem (CID 42909782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).