4-[1-hydroxy-2-[[1-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]-2-methylpropan-2-yl]amino]ethyl]-2-(hydroxymethyl)phenol

C27H34N2O4 — CID 57403562

IUPAC4-[1-hydroxy-2-[[1-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]-2-methylpropan-2-yl]amino]ethyl]-2-(hydroxymethyl)phenol
SMILESCC(C)(Cc1ccc(NCC(O)c2ccccc2)cc1)NCC(O)c1ccc(O)c(CO)c1
InChIInChI=1S/C27H34N2O4/c1-27(2,29-17-26(33)21-10-13-24(31)22(14-21)18-30)15-19-8-11-23(12-9-19)28-16-25(32)20-6-4-3-5-7-20/h3-14,25-26,28-33H,15-18H2,1-2H3
InChIKeyWSHMMRCFZPIAPW-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.67
Rot. Bonds11

About 4-[1-hydroxy-2-[[1-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]-2-methylpropan-2-yl]amino]ethyl]-2-(hydroxymethyl)phenol

4-[1-hydroxy-2-[[1-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]-2-methylpropan-2-yl]amino]ethyl]-2-(hydroxymethyl)phenol (PubChem CID 57403562) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[[1-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]-2-methylpropan-2-yl]amino]ethyl]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[1-hydroxy-2-[[1-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]-2-methylpropan-2-yl]amino]ethyl]-2-(hydroxymethyl)phenol
PubChem CID57403562
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name4-[1-hydroxy-2-[[1-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]-2-methylpropan-2-yl]amino]ethyl]-2-(hydroxymethyl)phenol
SMILESCC(C)(Cc1ccc(NCC(O)c2ccccc2)cc1)NCC(O)c1ccc(O)c(CO)c1
InChIInChI=1S/C27H34N2O4/c1-27(2,29-17-26(33)21-10-13-24(31)22(14-21)18-30)15-19-8-11-23(12-9-19)28-16-25(32)20-6-4-3-5-7-20/h3-14,25-26,28-33H,15-18H2,1-2H3
InChIKeyWSHMMRCFZPIAPW-UHFFFAOYSA-N
XLogP3.67
TPSA104.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 53.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[[1-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]-2-methylpropan-2-yl]amino]ethyl]-2-(hydroxymethyl)phenol?
The IUPAC name of 4-[1-hydroxy-2-[[1-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]-2-methylpropan-2-yl]amino]ethyl]-2-(hydroxymethyl)phenol (CID 57403562) is 4-[1-hydroxy-2-[[1-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]-2-methylpropan-2-yl]amino]ethyl]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[1-hydroxy-2-[[1-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]-2-methylpropan-2-yl]amino]ethyl]-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-[1-hydroxy-2-[[1-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]-2-methylpropan-2-yl]amino]ethyl]-2-(hydroxymethyl)phenol is CC(C)(Cc1ccc(NCC(O)c2ccccc2)cc1)NCC(O)c1ccc(O)c(CO)c1.
What is the InChIKey of 4-[1-hydroxy-2-[[1-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]-2-methylpropan-2-yl]amino]ethyl]-2-(hydroxymethyl)phenol?
The InChIKey is WSHMMRCFZPIAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-27(2,29-17-26(33)21-10-13-24(31)22(14-21)18-30)15-19-8-11-23(12-9-19)28-16-25(32)20-6-4-3-5-7-20/h3-14,25-26,28-33H,15-18H2,1-2H3.
What are the key properties of 4-[1-hydroxy-2-[[1-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]-2-methylpropan-2-yl]amino]ethyl]-2-(hydroxymethyl)phenol?
4-[1-hydroxy-2-[[1-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]-2-methylpropan-2-yl]amino]ethyl]-2-(hydroxymethyl)phenol has a molecular weight of 450.58 g/mol, XLogP of 3.67, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[[1-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]-2-methylpropan-2-yl]amino]ethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 57403562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).