3-[3,5-dimethoxy-4-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline

C30H32N2O3 — CID 162671975

IUPAC3-[3,5-dimethoxy-4-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline
SMILESCOc1cc(Oc2cccc(Nc3ccccc3)c2)cc(OC)c1CNCCc1ccc(C)cc1
InChIInChI=1S/C30H32N2O3/c1-22-12-14-23(15-13-22)16-17-31-21-28-29(33-2)19-27(20-30(28)34-3)35-26-11-7-10-25(18-26)32-24-8-5-4-6-9-24/h4-15,18-20,31-32H,16-17,21H2,1-3H3
InChIKeyXDRLWBYBNCKXSH-UHFFFAOYSA-N
MW468.60 g/mol
LogP6.88
Rot. Bonds11

About 3-[3,5-dimethoxy-4-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline

3-[3,5-dimethoxy-4-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline (PubChem CID 162671975) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 3-[3,5-dimethoxy-4-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline.

Molecular Properties

Compound Name3-[3,5-dimethoxy-4-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline
PubChem CID162671975
Molecular FormulaC30H32N2O3
Molecular Weight468.60 g/mol
Exact Mass468.24
IUPAC Name3-[3,5-dimethoxy-4-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline
SMILESCOc1cc(Oc2cccc(Nc3ccccc3)c2)cc(OC)c1CNCCc1ccc(C)cc1
InChIInChI=1S/C30H32N2O3/c1-22-12-14-23(15-13-22)16-17-31-21-28-29(33-2)19-27(20-30(28)34-3)35-26-11-7-10-25(18-26)32-24-8-5-4-6-9-24/h4-15,18-20,31-32H,16-17,21H2,1-3H3
InChIKeyXDRLWBYBNCKXSH-UHFFFAOYSA-N
XLogP6.88
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3,5-dimethoxy-4-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline?
The IUPAC name of 3-[3,5-dimethoxy-4-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline (CID 162671975) is 3-[3,5-dimethoxy-4-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline.
What is the SMILES notation for 3-[3,5-dimethoxy-4-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline?
The canonical SMILES for 3-[3,5-dimethoxy-4-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline is COc1cc(Oc2cccc(Nc3ccccc3)c2)cc(OC)c1CNCCc1ccc(C)cc1.
What is the InChIKey of 3-[3,5-dimethoxy-4-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline?
The InChIKey is XDRLWBYBNCKXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3/c1-22-12-14-23(15-13-22)16-17-31-21-28-29(33-2)19-27(20-30(28)34-3)35-26-11-7-10-25(18-26)32-24-8-5-4-6-9-24/h4-15,18-20,31-32H,16-17,21H2,1-3H3.
What are the key properties of 3-[3,5-dimethoxy-4-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline?
3-[3,5-dimethoxy-4-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline has a molecular weight of 468.60 g/mol, XLogP of 6.88, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethoxy-4-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline is sourced from PubChem (CID 162671975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).