4-(2,5-dimethoxyphenyl)-2-[[(2-hydroxy-2-phenylethyl)-methylamino]methyl]phenol

C24H27NO4 — CID 45166174

IUPAC4-(2,5-dimethoxyphenyl)-2-[[(2-hydroxy-2-phenylethyl)-methylamino]methyl]phenol
SMILESCOc1ccc(OC)c(-c2ccc(O)c(CN(C)CC(O)c3ccccc3)c2)c1
InChIInChI=1S/C24H27NO4/c1-25(16-23(27)17-7-5-4-6-8-17)15-19-13-18(9-11-22(19)26)21-14-20(28-2)10-12-24(21)29-3/h4-14,23,26-27H,15-16H2,1-3H3
InChIKeyYBUHBNCQKWAIJO-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.24
Rot. Bonds8

About 4-(2,5-dimethoxyphenyl)-2-[[(2-hydroxy-2-phenylethyl)-methylamino]methyl]phenol

4-(2,5-dimethoxyphenyl)-2-[[(2-hydroxy-2-phenylethyl)-methylamino]methyl]phenol (PubChem CID 45166174) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 4-(2,5-dimethoxyphenyl)-2-[[(2-hydroxy-2-phenylethyl)-methylamino]methyl]phenol.

Molecular Properties

Compound Name4-(2,5-dimethoxyphenyl)-2-[[(2-hydroxy-2-phenylethyl)-methylamino]methyl]phenol
PubChem CID45166174
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name4-(2,5-dimethoxyphenyl)-2-[[(2-hydroxy-2-phenylethyl)-methylamino]methyl]phenol
SMILESCOc1ccc(OC)c(-c2ccc(O)c(CN(C)CC(O)c3ccccc3)c2)c1
InChIInChI=1S/C24H27NO4/c1-25(16-23(27)17-7-5-4-6-8-17)15-19-13-18(9-11-22(19)26)21-14-20(28-2)10-12-24(21)29-3/h4-14,23,26-27H,15-16H2,1-3H3
InChIKeyYBUHBNCQKWAIJO-UHFFFAOYSA-N
XLogP4.24
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxyphenyl)-2-[[(2-hydroxy-2-phenylethyl)-methylamino]methyl]phenol?
The IUPAC name of 4-(2,5-dimethoxyphenyl)-2-[[(2-hydroxy-2-phenylethyl)-methylamino]methyl]phenol (CID 45166174) is 4-(2,5-dimethoxyphenyl)-2-[[(2-hydroxy-2-phenylethyl)-methylamino]methyl]phenol.
What is the SMILES notation for 4-(2,5-dimethoxyphenyl)-2-[[(2-hydroxy-2-phenylethyl)-methylamino]methyl]phenol?
The canonical SMILES for 4-(2,5-dimethoxyphenyl)-2-[[(2-hydroxy-2-phenylethyl)-methylamino]methyl]phenol is COc1ccc(OC)c(-c2ccc(O)c(CN(C)CC(O)c3ccccc3)c2)c1.
What is the InChIKey of 4-(2,5-dimethoxyphenyl)-2-[[(2-hydroxy-2-phenylethyl)-methylamino]methyl]phenol?
The InChIKey is YBUHBNCQKWAIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-25(16-23(27)17-7-5-4-6-8-17)15-19-13-18(9-11-22(19)26)21-14-20(28-2)10-12-24(21)29-3/h4-14,23,26-27H,15-16H2,1-3H3.
What are the key properties of 4-(2,5-dimethoxyphenyl)-2-[[(2-hydroxy-2-phenylethyl)-methylamino]methyl]phenol?
4-(2,5-dimethoxyphenyl)-2-[[(2-hydroxy-2-phenylethyl)-methylamino]methyl]phenol has a molecular weight of 393.48 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxyphenyl)-2-[[(2-hydroxy-2-phenylethyl)-methylamino]methyl]phenol is sourced from PubChem (CID 45166174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).