N-[[4-(2-phenoxyethoxy)phenyl]methyl]-3-phenylmethoxyaniline

C28H27NO3 — CID 54801667

IUPACN-[[4-(2-phenoxyethoxy)phenyl]methyl]-3-phenylmethoxyaniline
SMILESc1ccc(COc2cccc(NCc3ccc(OCCOc4ccccc4)cc3)c2)cc1
InChIInChI=1S/C28H27NO3/c1-3-8-24(9-4-1)22-32-28-13-7-10-25(20-28)29-21-23-14-16-27(17-15-23)31-19-18-30-26-11-5-2-6-12-26/h1-17,20,29H,18-19,21-22H2
InChIKeyWEMGNWUMZOJMKW-UHFFFAOYSA-N
MW425.53 g/mol
LogP6.34
Rot. Bonds11

About N-[[4-(2-phenoxyethoxy)phenyl]methyl]-3-phenylmethoxyaniline

N-[[4-(2-phenoxyethoxy)phenyl]methyl]-3-phenylmethoxyaniline (PubChem CID 54801667) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[[4-(2-phenoxyethoxy)phenyl]methyl]-3-phenylmethoxyaniline.

Molecular Properties

Compound NameN-[[4-(2-phenoxyethoxy)phenyl]methyl]-3-phenylmethoxyaniline
PubChem CID54801667
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC NameN-[[4-(2-phenoxyethoxy)phenyl]methyl]-3-phenylmethoxyaniline
SMILESc1ccc(COc2cccc(NCc3ccc(OCCOc4ccccc4)cc3)c2)cc1
InChIInChI=1S/C28H27NO3/c1-3-8-24(9-4-1)22-32-28-13-7-10-25(20-28)29-21-23-14-16-27(17-15-23)31-19-18-30-26-11-5-2-6-12-26/h1-17,20,29H,18-19,21-22H2
InChIKeyWEMGNWUMZOJMKW-UHFFFAOYSA-N
XLogP6.34
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3-phenylmethoxyaniline
CID 54801332
N-[(4-methoxyphenyl)methyl]-3-phenylmethoxyaniline
CID 54801333
3-(2-phenoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54800842
N-[[4-(2-methylpropoxy)phenyl]methyl]-3-phenylmethoxyaniline
CID 54801275
3-(2-ethoxyethoxy)-N-[[4-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54802163
3-propoxy-N-[(4-propoxyphenyl)methyl]aniline
CID 54800585
N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-phenylmethoxyaniline
CID 54799476
3-(2-ethoxyethoxy)-N-[[4-(2-ethoxyethoxy)phenyl]methyl]aniline
CID 54802106
N-benzyl-3-[2-(4-bromophenyl)ethoxy]aniline;hydrochloride
CID 141349974
N-[[3-(2-methylpropoxy)phenyl]methyl]-3-phenylmethoxyaniline
CID 54801649
4-phenoxy-N-[(3-phenylmethoxyphenyl)methyl]aniline
CID 126128104
N-[(2-methylphenyl)methyl]-3-phenylmethoxyaniline
CID 54801284

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-phenoxyethoxy)phenyl]methyl]-3-phenylmethoxyaniline?
The IUPAC name of N-[[4-(2-phenoxyethoxy)phenyl]methyl]-3-phenylmethoxyaniline (CID 54801667) is N-[[4-(2-phenoxyethoxy)phenyl]methyl]-3-phenylmethoxyaniline.
What is the SMILES notation for N-[[4-(2-phenoxyethoxy)phenyl]methyl]-3-phenylmethoxyaniline?
The canonical SMILES for N-[[4-(2-phenoxyethoxy)phenyl]methyl]-3-phenylmethoxyaniline is c1ccc(COc2cccc(NCc3ccc(OCCOc4ccccc4)cc3)c2)cc1.
What is the InChIKey of N-[[4-(2-phenoxyethoxy)phenyl]methyl]-3-phenylmethoxyaniline?
The InChIKey is WEMGNWUMZOJMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO3/c1-3-8-24(9-4-1)22-32-28-13-7-10-25(20-28)29-21-23-14-16-27(17-15-23)31-19-18-30-26-11-5-2-6-12-26/h1-17,20,29H,18-19,21-22H2.
What are the key properties of N-[[4-(2-phenoxyethoxy)phenyl]methyl]-3-phenylmethoxyaniline?
N-[[4-(2-phenoxyethoxy)phenyl]methyl]-3-phenylmethoxyaniline has a molecular weight of 425.53 g/mol, XLogP of 6.34, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-phenoxyethoxy)phenyl]methyl]-3-phenylmethoxyaniline is sourced from PubChem (CID 54801667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).