N-[[2-(2-phenylethoxy)phenyl]methyl]-4-phenylmethoxyaniline

C28H27NO2 — CID 54799401

IUPACN-[[2-(2-phenylethoxy)phenyl]methyl]-4-phenylmethoxyaniline
SMILESc1ccc(CCOc2ccccc2CNc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C28H27NO2/c1-3-9-23(10-4-1)19-20-30-28-14-8-7-13-25(28)21-29-26-15-17-27(18-16-26)31-22-24-11-5-2-6-12-24/h1-18,29H,19-22H2
InChIKeyDYKUTHTYIMIFLK-UHFFFAOYSA-N
MW409.53 g/mol
LogP6.50
Rot. Bonds10

About N-[[2-(2-phenylethoxy)phenyl]methyl]-4-phenylmethoxyaniline

N-[[2-(2-phenylethoxy)phenyl]methyl]-4-phenylmethoxyaniline (PubChem CID 54799401) has the molecular formula C28H27NO2 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[[2-(2-phenylethoxy)phenyl]methyl]-4-phenylmethoxyaniline.

Molecular Properties

Compound NameN-[[2-(2-phenylethoxy)phenyl]methyl]-4-phenylmethoxyaniline
PubChem CID54799401
Molecular FormulaC28H27NO2
Molecular Weight409.53 g/mol
Exact Mass409.20
IUPAC NameN-[[2-(2-phenylethoxy)phenyl]methyl]-4-phenylmethoxyaniline
SMILESc1ccc(CCOc2ccccc2CNc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C28H27NO2/c1-3-9-23(10-4-1)19-20-30-28-14-8-7-13-25(28)21-29-26-15-17-27(18-16-26)31-22-24-11-5-2-6-12-24/h1-18,29H,19-22H2
InChIKeyDYKUTHTYIMIFLK-UHFFFAOYSA-N
XLogP6.50
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(2-pentoxyphenyl)methyl]-4-phenylmethoxyaniline
CID 54799405
N-[(2-chlorophenyl)methyl]-4-(2-phenylethoxy)aniline
CID 54800221
4-(oxolan-2-ylmethoxy)-N-[[2-(2-phenylethoxy)phenyl]methyl]aniline
CID 54799580
4-fluoro-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54796483
N-[[4-(2-methoxyethyl)phenyl]methyl]-4-phenylmethoxyaniline
CID 118960656
N-[[2-(2-methoxyethoxy)phenyl]methyl]-3-(2-phenylethoxy)aniline
CID 54802511
1-phenyl-N-[[2-(2-phenylethoxy)phenyl]methyl]methanamine
CID 54797328
N-[[2-(2-phenylethoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline
CID 54801323
4-ethoxy-N-[(2-propoxyphenyl)methyl]aniline
CID 39386882
1-phenyl-2-[[2-(2-phenylethoxy)phenyl]methyl]hydrazine
CID 169385834
4-heptoxy-N-[(2-pentoxyphenyl)methyl]aniline
CID 54799636
N-[[2-(2-phenylethoxy)phenyl]methyl]naphthalen-1-amine
CID 54795991

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-phenylethoxy)phenyl]methyl]-4-phenylmethoxyaniline?
The IUPAC name of N-[[2-(2-phenylethoxy)phenyl]methyl]-4-phenylmethoxyaniline (CID 54799401) is N-[[2-(2-phenylethoxy)phenyl]methyl]-4-phenylmethoxyaniline.
What is the SMILES notation for N-[[2-(2-phenylethoxy)phenyl]methyl]-4-phenylmethoxyaniline?
The canonical SMILES for N-[[2-(2-phenylethoxy)phenyl]methyl]-4-phenylmethoxyaniline is c1ccc(CCOc2ccccc2CNc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of N-[[2-(2-phenylethoxy)phenyl]methyl]-4-phenylmethoxyaniline?
The InChIKey is DYKUTHTYIMIFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO2/c1-3-9-23(10-4-1)19-20-30-28-14-8-7-13-25(28)21-29-26-15-17-27(18-16-26)31-22-24-11-5-2-6-12-24/h1-18,29H,19-22H2.
What are the key properties of N-[[2-(2-phenylethoxy)phenyl]methyl]-4-phenylmethoxyaniline?
N-[[2-(2-phenylethoxy)phenyl]methyl]-4-phenylmethoxyaniline has a molecular weight of 409.53 g/mol, XLogP of 6.50, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-phenylethoxy)phenyl]methyl]-4-phenylmethoxyaniline is sourced from PubChem (CID 54799401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).