1-(benzylamino)-3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-2-ol

C26H39NO2 — CID 4149614

IUPAC1-(benzylamino)-3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-2-ol
SMILESCCC(C)(C)c1ccc(OCC(O)CNCc2ccccc2)c(C(C)(C)CC)c1
InChIInChI=1S/C26H39NO2/c1-7-25(3,4)21-14-15-24(23(16-21)26(5,6)8-2)29-19-22(28)18-27-17-20-12-10-9-11-13-20/h9-16,22,27-28H,7-8,17-19H2,1-6H3
InChIKeyZSDQEHNBICRVES-UHFFFAOYSA-N
MW397.60 g/mol
LogP5.59
Rot. Bonds11

About 1-(benzylamino)-3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-2-ol

1-(benzylamino)-3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-2-ol (PubChem CID 4149614) has the molecular formula C26H39NO2 and a molecular weight of 397.60 g/mol. Its IUPAC name is 1-(benzylamino)-3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(benzylamino)-3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-2-ol
PubChem CID4149614
Molecular FormulaC26H39NO2
Molecular Weight397.60 g/mol
Exact Mass397.30
IUPAC Name1-(benzylamino)-3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-2-ol
SMILESCCC(C)(C)c1ccc(OCC(O)CNCc2ccccc2)c(C(C)(C)CC)c1
InChIInChI=1S/C26H39NO2/c1-7-25(3,4)21-14-15-24(23(16-21)26(5,6)8-2)29-19-22(28)18-27-17-20-12-10-9-11-13-20/h9-16,22,27-28H,7-8,17-19H2,1-6H3
InChIKeyZSDQEHNBICRVES-UHFFFAOYSA-N
XLogP5.59
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(benzylamino)-3-(4-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 10405576
(2S)-1-(benzylamino)-3-(2-ethoxyphenoxy)propan-2-ol
CID 39424747
1-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 2932840
1-(benzylamino)-3-[3-[3-(benzylamino)-2-hydroxypropoxy]-2,2-dimethylpropoxy]propan-2-ol
CID 42614671
1-[4-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]ethanone;hydrochloride
CID 126477734
1-[(4-fluorophenyl)methylamino]-3-(2-methylphenoxy)propan-2-ol
CID 60632137
(2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol
CID 2441770
[2,4-bis(2-methylbutan-2-yl)phenyl] dihydrogen phosphite
CID 19899887
benzyl-[3-(2,4-ditert-butylphenoxy)-2-hydroxypropyl]-dimethylazanium
CID 91670409
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(2-methylphenyl)acetamide
CID 3587302
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-ol
CID 163614465
1-(2-methylphenoxy)-3-[(4-methylphenyl)methylamino]propan-2-ol
CID 60632285

Frequently Asked Questions

What is the IUPAC name of 1-(benzylamino)-3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-2-ol?
The IUPAC name of 1-(benzylamino)-3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-2-ol (CID 4149614) is 1-(benzylamino)-3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(benzylamino)-3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-2-ol?
The canonical SMILES for 1-(benzylamino)-3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-2-ol is CCC(C)(C)c1ccc(OCC(O)CNCc2ccccc2)c(C(C)(C)CC)c1.
What is the InChIKey of 1-(benzylamino)-3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-2-ol?
The InChIKey is ZSDQEHNBICRVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO2/c1-7-25(3,4)21-14-15-24(23(16-21)26(5,6)8-2)29-19-22(28)18-27-17-20-12-10-9-11-13-20/h9-16,22,27-28H,7-8,17-19H2,1-6H3.
What are the key properties of 1-(benzylamino)-3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-2-ol?
1-(benzylamino)-3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-2-ol has a molecular weight of 397.60 g/mol, XLogP of 5.59, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylamino)-3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 4149614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).