3-[4-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]butoxy]-5-(dimethylamino)phenol

C26H32N2O4 — CID 44578412

IUPAC3-[4-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]butoxy]-5-(dimethylamino)phenol
SMILESCN(C)c1cc(O)cc(OCCCCOc2cc(O)cc(N(C)Cc3ccccc3)c2)c1
InChIInChI=1S/C26H32N2O4/c1-27(2)21-13-23(29)17-25(15-21)31-11-7-8-12-32-26-16-22(14-24(30)18-26)28(3)19-20-9-5-4-6-10-20/h4-6,9-10,13-18,29-30H,7-8,11-12,19H2,1-3H3
InChIKeyKFYQCQOUSPMHHV-UHFFFAOYSA-N
MW436.55 g/mol
LogP5.04
Rot. Bonds11

About 3-[4-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]butoxy]-5-(dimethylamino)phenol

3-[4-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]butoxy]-5-(dimethylamino)phenol (PubChem CID 44578412) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 3-[4-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]butoxy]-5-(dimethylamino)phenol.

Molecular Properties

Compound Name3-[4-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]butoxy]-5-(dimethylamino)phenol
PubChem CID44578412
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name3-[4-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]butoxy]-5-(dimethylamino)phenol
SMILESCN(C)c1cc(O)cc(OCCCCOc2cc(O)cc(N(C)Cc3ccccc3)c2)c1
InChIInChI=1S/C26H32N2O4/c1-27(2)21-13-23(29)17-25(15-21)31-11-7-8-12-32-26-16-22(14-24(30)18-26)28(3)19-20-9-5-4-6-10-20/h4-6,9-10,13-18,29-30H,7-8,11-12,19H2,1-3H3
InChIKeyKFYQCQOUSPMHHV-UHFFFAOYSA-N
XLogP5.04
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.04
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-[4-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]butoxy]-5-(dimethylamino)phenol?
The IUPAC name of 3-[4-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]butoxy]-5-(dimethylamino)phenol (CID 44578412) is 3-[4-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]butoxy]-5-(dimethylamino)phenol.
What is the SMILES notation for 3-[4-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]butoxy]-5-(dimethylamino)phenol?
The canonical SMILES for 3-[4-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]butoxy]-5-(dimethylamino)phenol is CN(C)c1cc(O)cc(OCCCCOc2cc(O)cc(N(C)Cc3ccccc3)c2)c1.
What is the InChIKey of 3-[4-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]butoxy]-5-(dimethylamino)phenol?
The InChIKey is KFYQCQOUSPMHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-27(2)21-13-23(29)17-25(15-21)31-11-7-8-12-32-26-16-22(14-24(30)18-26)28(3)19-20-9-5-4-6-10-20/h4-6,9-10,13-18,29-30H,7-8,11-12,19H2,1-3H3.
What are the key properties of 3-[4-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]butoxy]-5-(dimethylamino)phenol?
3-[4-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]butoxy]-5-(dimethylamino)phenol has a molecular weight of 436.55 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[benzyl(methyl)amino]-5-hydroxyphenoxy]butoxy]-5-(dimethylamino)phenol is sourced from PubChem (CID 44578412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).