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

C25H30N2O4 — CID 44578411

IUPAC3-[3-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]propoxy]-5-(dimethylamino)phenol
SMILESCN(C)c1cc(O)cc(OCCCOc2cc(O)cc(N(C)Cc3ccccc3)c2)c1
InChIInChI=1S/C25H30N2O4/c1-26(2)20-12-22(28)16-24(14-20)30-10-7-11-31-25-15-21(13-23(29)17-25)27(3)18-19-8-5-4-6-9-19/h4-6,8-9,12-17,28-29H,7,10-11,18H2,1-3H3
InChIKeyKQTMRYQPYUPKNM-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.65
Rot. Bonds10

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

3-[3-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]propoxy]-5-(dimethylamino)phenol (PubChem CID 44578411) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-[3-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]propoxy]-5-(dimethylamino)phenol.

Molecular Properties

Compound Name3-[3-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]propoxy]-5-(dimethylamino)phenol
PubChem CID44578411
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name3-[3-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]propoxy]-5-(dimethylamino)phenol
SMILESCN(C)c1cc(O)cc(OCCCOc2cc(O)cc(N(C)Cc3ccccc3)c2)c1
InChIInChI=1S/C25H30N2O4/c1-26(2)20-12-22(28)16-24(14-20)30-10-7-11-31-25-15-21(13-23(29)17-25)27(3)18-19-8-5-4-6-9-19/h4-6,8-9,12-17,28-29H,7,10-11,18H2,1-3H3
InChIKeyKQTMRYQPYUPKNM-UHFFFAOYSA-N
XLogP4.65
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.65
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-[3-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]propoxy]-5-(dimethylamino)phenol?
The IUPAC name of 3-[3-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]propoxy]-5-(dimethylamino)phenol (CID 44578411) is 3-[3-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]propoxy]-5-(dimethylamino)phenol.
What is the SMILES notation for 3-[3-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]propoxy]-5-(dimethylamino)phenol?
The canonical SMILES for 3-[3-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]propoxy]-5-(dimethylamino)phenol is CN(C)c1cc(O)cc(OCCCOc2cc(O)cc(N(C)Cc3ccccc3)c2)c1.
What is the InChIKey of 3-[3-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]propoxy]-5-(dimethylamino)phenol?
The InChIKey is KQTMRYQPYUPKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-26(2)20-12-22(28)16-24(14-20)30-10-7-11-31-25-15-21(13-23(29)17-25)27(3)18-19-8-5-4-6-9-19/h4-6,8-9,12-17,28-29H,7,10-11,18H2,1-3H3.
What are the key properties of 3-[3-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]propoxy]-5-(dimethylamino)phenol?
3-[3-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]propoxy]-5-(dimethylamino)phenol has a molecular weight of 422.53 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]propoxy]-5-(dimethylamino)phenol is sourced from PubChem (CID 44578411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).