3-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline

C28H28N2O2 — CID 162671747

IUPAC3-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline
SMILESCOc1ccc(CCNCc2ccc(Oc3cccc(Nc4ccccc4)c3)cc2)cc1
InChIInChI=1S/C28H28N2O2/c1-31-26-14-10-22(11-15-26)18-19-29-21-23-12-16-27(17-13-23)32-28-9-5-8-25(20-28)30-24-6-3-2-4-7-24/h2-17,20,29-30H,18-19,21H2,1H3
InChIKeyGZWHQVOJRLBUBY-UHFFFAOYSA-N
MW424.54 g/mol
LogP6.56
Rot. Bonds10

About 3-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline

3-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline (PubChem CID 162671747) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is 3-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline.

Molecular Properties

Compound Name3-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline
PubChem CID162671747
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name3-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline
SMILESCOc1ccc(CCNCc2ccc(Oc3cccc(Nc4ccccc4)c3)cc2)cc1
InChIInChI=1S/C28H28N2O2/c1-31-26-14-10-22(11-15-26)18-19-29-21-23-12-16-27(17-13-23)32-28-9-5-8-25(20-28)30-24-6-3-2-4-7-24/h2-17,20,29-30H,18-19,21H2,1H3
InChIKeyGZWHQVOJRLBUBY-UHFFFAOYSA-N
XLogP6.56
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline?
The IUPAC name of 3-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline (CID 162671747) is 3-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline.
What is the SMILES notation for 3-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline?
The canonical SMILES for 3-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline is COc1ccc(CCNCc2ccc(Oc3cccc(Nc4ccccc4)c3)cc2)cc1.
What is the InChIKey of 3-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline?
The InChIKey is GZWHQVOJRLBUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-31-26-14-10-22(11-15-26)18-19-29-21-23-12-16-27(17-13-23)32-28-9-5-8-25(20-28)30-24-6-3-2-4-7-24/h2-17,20,29-30H,18-19,21H2,1H3.
What are the key properties of 3-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline?
3-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline has a molecular weight of 424.54 g/mol, XLogP of 6.56, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline is sourced from PubChem (CID 162671747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).