[(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[2-(4-methoxyphenyl)ethyl]azanium

C23H34NO4+ — CID 2532633

IUPAC[(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[2-(4-methoxyphenyl)ethyl]azanium
SMILESCOc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(OC)cc2C(C)(C)C)cc1
InChIInChI=1S/C23H33NO4/c1-23(2,3)21-14-20(27-5)10-11-22(21)28-16-18(25)15-24-13-12-17-6-8-19(26-4)9-7-17/h6-11,14,18,24-25H,12-13,15-16H2,1-5H3/p+1/t18-/m1/s1
InChIKeyAOUQBZQEYAPCCP-GOSISDBHSA-O
MW388.53 g/mol
LogP2.55
Rot. Bonds10

About [(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[2-(4-methoxyphenyl)ethyl]azanium

[(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[2-(4-methoxyphenyl)ethyl]azanium (PubChem CID 2532633) has the molecular formula C23H34NO4+ and a molecular weight of 388.53 g/mol. Its IUPAC name is [(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[2-(4-methoxyphenyl)ethyl]azanium.

Molecular Properties

Compound Name[(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[2-(4-methoxyphenyl)ethyl]azanium
PubChem CID2532633
Molecular FormulaC23H34NO4+
Molecular Weight388.53 g/mol
Exact Mass388.25
IUPAC Name[(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[2-(4-methoxyphenyl)ethyl]azanium
SMILESCOc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(OC)cc2C(C)(C)C)cc1
InChIInChI=1S/C23H33NO4/c1-23(2,3)21-14-20(27-5)10-11-22(21)28-16-18(25)15-24-13-12-17-6-8-19(26-4)9-7-17/h6-11,14,18,24-25H,12-13,15-16H2,1-5H3/p+1/t18-/m1/s1
InChIKeyAOUQBZQEYAPCCP-GOSISDBHSA-O
XLogP2.55
TPSA64.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[(2R)-1-methoxypropan-2-yl]azanium
CID 2129327
1-(2-tert-butyl-4-methoxyphenoxy)butan-2-ol
CID 60879729
[(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
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
(2S)-1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 42108841
1-(2-tert-butyl-4-methoxyphenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol
CID 42909782
(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 92946315
1-amino-4-(2-tert-butyl-4-methoxyphenoxy)butan-2-ol
CID 64812535

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[2-(4-methoxyphenyl)ethyl]azanium?
The IUPAC name of [(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[2-(4-methoxyphenyl)ethyl]azanium (CID 2532633) is [(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[2-(4-methoxyphenyl)ethyl]azanium.
What is the SMILES notation for [(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[2-(4-methoxyphenyl)ethyl]azanium?
The canonical SMILES for [(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[2-(4-methoxyphenyl)ethyl]azanium is COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(OC)cc2C(C)(C)C)cc1.
What is the InChIKey of [(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[2-(4-methoxyphenyl)ethyl]azanium?
The InChIKey is AOUQBZQEYAPCCP-GOSISDBHSA-O. The full InChI is InChI=1S/C23H33NO4/c1-23(2,3)21-14-20(27-5)10-11-22(21)28-16-18(25)15-24-13-12-17-6-8-19(26-4)9-7-17/h6-11,14,18,24-25H,12-13,15-16H2,1-5H3/p+1/t18-/m1/s1.
What are the key properties of [(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[2-(4-methoxyphenyl)ethyl]azanium?
[(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[2-(4-methoxyphenyl)ethyl]azanium has a molecular weight of 388.53 g/mol, XLogP of 2.55, 10 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]-[2-(4-methoxyphenyl)ethyl]azanium is sourced from PubChem (CID 2532633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).