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

C29H30N2O3 — CID 162673760

IUPAC3-[3,5-dimethoxy-4-[(2-phenylethylamino)methyl]phenoxy]-N-phenylaniline
SMILESCOc1cc(Oc2cccc(Nc3ccccc3)c2)cc(OC)c1CNCCc1ccccc1
InChIInChI=1S/C29H30N2O3/c1-32-28-19-26(34-25-15-9-14-24(18-25)31-23-12-7-4-8-13-23)20-29(33-2)27(28)21-30-17-16-22-10-5-3-6-11-22/h3-15,18-20,30-31H,16-17,21H2,1-2H3
InChIKeyFYJGGLCPEUGLSY-UHFFFAOYSA-N
MW454.57 g/mol
LogP6.57
Rot. Bonds11

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

3-[3,5-dimethoxy-4-[(2-phenylethylamino)methyl]phenoxy]-N-phenylaniline (PubChem CID 162673760) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is 3-[3,5-dimethoxy-4-[(2-phenylethylamino)methyl]phenoxy]-N-phenylaniline.

Molecular Properties

Compound Name3-[3,5-dimethoxy-4-[(2-phenylethylamino)methyl]phenoxy]-N-phenylaniline
PubChem CID162673760
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Name3-[3,5-dimethoxy-4-[(2-phenylethylamino)methyl]phenoxy]-N-phenylaniline
SMILESCOc1cc(Oc2cccc(Nc3ccccc3)c2)cc(OC)c1CNCCc1ccccc1
InChIInChI=1S/C29H30N2O3/c1-32-28-19-26(34-25-15-9-14-24(18-25)31-23-12-7-4-8-13-23)20-29(33-2)27(28)21-30-17-16-22-10-5-3-6-11-22/h3-15,18-20,30-31H,16-17,21H2,1-2H3
InChIKeyFYJGGLCPEUGLSY-UHFFFAOYSA-N
XLogP6.57
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 56.57
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-phenylethylamino)methyl]phenoxy]-N-phenylaniline?
The IUPAC name of 3-[3,5-dimethoxy-4-[(2-phenylethylamino)methyl]phenoxy]-N-phenylaniline (CID 162673760) is 3-[3,5-dimethoxy-4-[(2-phenylethylamino)methyl]phenoxy]-N-phenylaniline.
What is the SMILES notation for 3-[3,5-dimethoxy-4-[(2-phenylethylamino)methyl]phenoxy]-N-phenylaniline?
The canonical SMILES for 3-[3,5-dimethoxy-4-[(2-phenylethylamino)methyl]phenoxy]-N-phenylaniline is COc1cc(Oc2cccc(Nc3ccccc3)c2)cc(OC)c1CNCCc1ccccc1.
What is the InChIKey of 3-[3,5-dimethoxy-4-[(2-phenylethylamino)methyl]phenoxy]-N-phenylaniline?
The InChIKey is FYJGGLCPEUGLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-32-28-19-26(34-25-15-9-14-24(18-25)31-23-12-7-4-8-13-23)20-29(33-2)27(28)21-30-17-16-22-10-5-3-6-11-22/h3-15,18-20,30-31H,16-17,21H2,1-2H3.
What are the key properties of 3-[3,5-dimethoxy-4-[(2-phenylethylamino)methyl]phenoxy]-N-phenylaniline?
3-[3,5-dimethoxy-4-[(2-phenylethylamino)methyl]phenoxy]-N-phenylaniline has a molecular weight of 454.57 g/mol, XLogP of 6.57, 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-phenylethylamino)methyl]phenoxy]-N-phenylaniline is sourced from PubChem (CID 162673760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).