3-[benzyl(methyl)amino]-5-[3-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]propoxy]phenol

C31H34N2O4 — CID 44578413

IUPAC3-[benzyl(methyl)amino]-5-[3-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]propoxy]phenol
SMILESCN(Cc1ccccc1)c1cc(O)cc(OCCCOc2cc(O)cc(N(C)Cc3ccccc3)c2)c1
InChIInChI=1S/C31H34N2O4/c1-32(22-24-10-5-3-6-11-24)26-16-28(34)20-30(18-26)36-14-9-15-37-31-19-27(17-29(35)21-31)33(2)23-25-12-7-4-8-13-25/h3-8,10-13,16-21,34-35H,9,14-15,22-23H2,1-2H3
InChIKeyFDJAGYLGDVWVKQ-UHFFFAOYSA-N
MW498.62 g/mol
LogP6.22
Rot. Bonds12

About 3-[benzyl(methyl)amino]-5-[3-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]propoxy]phenol

3-[benzyl(methyl)amino]-5-[3-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]propoxy]phenol (PubChem CID 44578413) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-5-[3-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]propoxy]phenol.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-5-[3-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]propoxy]phenol
PubChem CID44578413
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Name3-[benzyl(methyl)amino]-5-[3-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]propoxy]phenol
SMILESCN(Cc1ccccc1)c1cc(O)cc(OCCCOc2cc(O)cc(N(C)Cc3ccccc3)c2)c1
InChIInChI=1S/C31H34N2O4/c1-32(22-24-10-5-3-6-11-24)26-16-28(34)20-30(18-26)36-14-9-15-37-31-19-27(17-29(35)21-31)33(2)23-25-12-7-4-8-13-25/h3-8,10-13,16-21,34-35H,9,14-15,22-23H2,1-2H3
InChIKeyFDJAGYLGDVWVKQ-UHFFFAOYSA-N
XLogP6.22
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-5-[3-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]propoxy]phenol?
The IUPAC name of 3-[benzyl(methyl)amino]-5-[3-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]propoxy]phenol (CID 44578413) is 3-[benzyl(methyl)amino]-5-[3-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]propoxy]phenol.
What is the SMILES notation for 3-[benzyl(methyl)amino]-5-[3-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]propoxy]phenol?
The canonical SMILES for 3-[benzyl(methyl)amino]-5-[3-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]propoxy]phenol is CN(Cc1ccccc1)c1cc(O)cc(OCCCOc2cc(O)cc(N(C)Cc3ccccc3)c2)c1.
What is the InChIKey of 3-[benzyl(methyl)amino]-5-[3-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]propoxy]phenol?
The InChIKey is FDJAGYLGDVWVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-32(22-24-10-5-3-6-11-24)26-16-28(34)20-30(18-26)36-14-9-15-37-31-19-27(17-29(35)21-31)33(2)23-25-12-7-4-8-13-25/h3-8,10-13,16-21,34-35H,9,14-15,22-23H2,1-2H3.
What are the key properties of 3-[benzyl(methyl)amino]-5-[3-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]propoxy]phenol?
3-[benzyl(methyl)amino]-5-[3-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]propoxy]phenol has a molecular weight of 498.62 g/mol, XLogP of 6.22, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)amino]-5-[3-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]propoxy]phenol is sourced from PubChem (CID 44578413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).