4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-hydroxyphenyl)ethyl]amino]-3-ethylphenol

C25H30N2O3 — CID 152843631

IUPAC4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-hydroxyphenyl)ethyl]amino]-3-ethylphenol
SMILESCCc1cc(O)ccc1N[C@@H](CN(CCO)Cc1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C25H30N2O3/c1-2-20-16-23(30)12-13-24(20)26-25(21-8-10-22(29)11-9-21)18-27(14-15-28)17-19-6-4-3-5-7-19/h3-13,16,25-26,28-30H,2,14-15,17-18H2,1H3/t25-/m0/s1
InChIKeySZMUXAYHGMHZND-VWLOTQADSA-N
MW406.53 g/mol
LogP4.31
Rot. Bonds10

About 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-hydroxyphenyl)ethyl]amino]-3-ethylphenol

4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-hydroxyphenyl)ethyl]amino]-3-ethylphenol (PubChem CID 152843631) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-hydroxyphenyl)ethyl]amino]-3-ethylphenol.

Molecular Properties

Compound Name4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-hydroxyphenyl)ethyl]amino]-3-ethylphenol
PubChem CID152843631
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-hydroxyphenyl)ethyl]amino]-3-ethylphenol
SMILESCCc1cc(O)ccc1N[C@@H](CN(CCO)Cc1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C25H30N2O3/c1-2-20-16-23(30)12-13-24(20)26-25(21-8-10-22(29)11-9-21)18-27(14-15-28)17-19-6-4-3-5-7-19/h3-13,16,25-26,28-30H,2,14-15,17-18H2,1H3/t25-/m0/s1
InChIKeySZMUXAYHGMHZND-VWLOTQADSA-N
XLogP4.31
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-hydroxyphenyl)ethyl]amino]-3-ethylphenol?
The IUPAC name of 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-hydroxyphenyl)ethyl]amino]-3-ethylphenol (CID 152843631) is 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-hydroxyphenyl)ethyl]amino]-3-ethylphenol.
What is the SMILES notation for 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-hydroxyphenyl)ethyl]amino]-3-ethylphenol?
The canonical SMILES for 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-hydroxyphenyl)ethyl]amino]-3-ethylphenol is CCc1cc(O)ccc1N[C@@H](CN(CCO)Cc1ccccc1)c1ccc(O)cc1.
What is the InChIKey of 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-hydroxyphenyl)ethyl]amino]-3-ethylphenol?
The InChIKey is SZMUXAYHGMHZND-VWLOTQADSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-2-20-16-23(30)12-13-24(20)26-25(21-8-10-22(29)11-9-21)18-27(14-15-28)17-19-6-4-3-5-7-19/h3-13,16,25-26,28-30H,2,14-15,17-18H2,1H3/t25-/m0/s1.
What are the key properties of 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-hydroxyphenyl)ethyl]amino]-3-ethylphenol?
4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-hydroxyphenyl)ethyl]amino]-3-ethylphenol has a molecular weight of 406.53 g/mol, XLogP of 4.31, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-hydroxyphenyl)ethyl]amino]-3-ethylphenol is sourced from PubChem (CID 152843631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).