2-[[2-[(2-hydroxyphenyl)methyl-(phenoxymethyl)amino]ethyl-(phenoxymethyl)amino]methyl]phenol

C30H32N2O4 — CID 67015156

IUPAC2-[[2-[(2-hydroxyphenyl)methyl-(phenoxymethyl)amino]ethyl-(phenoxymethyl)amino]methyl]phenol
SMILESOc1ccccc1CN(CCN(COc1ccccc1)Cc1ccccc1O)COc1ccccc1
InChIInChI=1S/C30H32N2O4/c33-29-17-9-7-11-25(29)21-31(23-35-27-13-3-1-4-14-27)19-20-32(22-26-12-8-10-18-30(26)34)24-36-28-15-5-2-6-16-28/h1-18,33-34H,19-24H2
InChIKeyRRTFZSXEMOBPTR-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.47
Rot. Bonds13

About 2-[[2-[(2-hydroxyphenyl)methyl-(phenoxymethyl)amino]ethyl-(phenoxymethyl)amino]methyl]phenol

2-[[2-[(2-hydroxyphenyl)methyl-(phenoxymethyl)amino]ethyl-(phenoxymethyl)amino]methyl]phenol (PubChem CID 67015156) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[[2-[(2-hydroxyphenyl)methyl-(phenoxymethyl)amino]ethyl-(phenoxymethyl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[[2-[(2-hydroxyphenyl)methyl-(phenoxymethyl)amino]ethyl-(phenoxymethyl)amino]methyl]phenol
PubChem CID67015156
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Name2-[[2-[(2-hydroxyphenyl)methyl-(phenoxymethyl)amino]ethyl-(phenoxymethyl)amino]methyl]phenol
SMILESOc1ccccc1CN(CCN(COc1ccccc1)Cc1ccccc1O)COc1ccccc1
InChIInChI=1S/C30H32N2O4/c33-29-17-9-7-11-25(29)21-31(23-35-27-13-3-1-4-14-27)19-20-32(22-26-12-8-10-18-30(26)34)24-36-28-15-5-2-6-16-28/h1-18,33-34H,19-24H2
InChIKeyRRTFZSXEMOBPTR-UHFFFAOYSA-N
XLogP5.47
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-hydroxyphenyl)methyl-(phenoxymethyl)amino]ethyl-(phenoxymethyl)amino]methyl]phenol?
The IUPAC name of 2-[[2-[(2-hydroxyphenyl)methyl-(phenoxymethyl)amino]ethyl-(phenoxymethyl)amino]methyl]phenol (CID 67015156) is 2-[[2-[(2-hydroxyphenyl)methyl-(phenoxymethyl)amino]ethyl-(phenoxymethyl)amino]methyl]phenol.
What is the SMILES notation for 2-[[2-[(2-hydroxyphenyl)methyl-(phenoxymethyl)amino]ethyl-(phenoxymethyl)amino]methyl]phenol?
The canonical SMILES for 2-[[2-[(2-hydroxyphenyl)methyl-(phenoxymethyl)amino]ethyl-(phenoxymethyl)amino]methyl]phenol is Oc1ccccc1CN(CCN(COc1ccccc1)Cc1ccccc1O)COc1ccccc1.
What is the InChIKey of 2-[[2-[(2-hydroxyphenyl)methyl-(phenoxymethyl)amino]ethyl-(phenoxymethyl)amino]methyl]phenol?
The InChIKey is RRTFZSXEMOBPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4/c33-29-17-9-7-11-25(29)21-31(23-35-27-13-3-1-4-14-27)19-20-32(22-26-12-8-10-18-30(26)34)24-36-28-15-5-2-6-16-28/h1-18,33-34H,19-24H2.
What are the key properties of 2-[[2-[(2-hydroxyphenyl)methyl-(phenoxymethyl)amino]ethyl-(phenoxymethyl)amino]methyl]phenol?
2-[[2-[(2-hydroxyphenyl)methyl-(phenoxymethyl)amino]ethyl-(phenoxymethyl)amino]methyl]phenol has a molecular weight of 484.60 g/mol, XLogP of 5.47, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-hydroxyphenyl)methyl-(phenoxymethyl)amino]ethyl-(phenoxymethyl)amino]methyl]phenol is sourced from PubChem (CID 67015156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).