3-(2-phenoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline

C29H29NO4 — CID 54800842

IUPAC3-(2-phenoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
SMILESc1ccc(OCCOc2cccc(CNc3cccc(OCCOc4ccccc4)c3)c2)cc1
InChIInChI=1S/C29H29NO4/c1-3-11-26(12-4-1)31-17-19-33-28-15-7-9-24(21-28)23-30-25-10-8-16-29(22-25)34-20-18-32-27-13-5-2-6-14-27/h1-16,21-22,30H,17-20,23H2
InChIKeyWIAQRDFKBFZVIH-UHFFFAOYSA-N
MW455.55 g/mol
LogP6.21
Rot. Bonds13

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

3-(2-phenoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline (PubChem CID 54800842) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is 3-(2-phenoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline.

Molecular Properties

Compound Name3-(2-phenoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
PubChem CID54800842
Molecular FormulaC29H29NO4
Molecular Weight455.55 g/mol
Exact Mass455.21
IUPAC Name3-(2-phenoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
SMILESc1ccc(OCCOc2cccc(CNc3cccc(OCCOc4ccccc4)c3)c2)cc1
InChIInChI=1S/C29H29NO4/c1-3-11-26(12-4-1)31-17-19-33-28-15-7-9-24(21-28)23-30-25-10-8-16-29(22-25)34-20-18-32-27-13-5-2-6-14-27/h1-16,21-22,30H,17-20,23H2
InChIKeyWIAQRDFKBFZVIH-UHFFFAOYSA-N
XLogP6.21
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54796489
N-[[4-(2-phenoxyethoxy)phenyl]methyl]-3-phenylmethoxyaniline
CID 54801667
3-(2-ethoxyethoxy)-N-[[3-(2-ethoxyethoxy)phenyl]methyl]aniline
CID 54802131
3-methoxy-N-[[3-(2-phenylethoxy)phenyl]methyl]aniline
CID 54797531
N-[(3-butoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline
CID 54799934
3-chloro-4-methyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54797591
N-benzyl-3-phenylmethoxyaniline
CID 54801332
3-butoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54800692
N-[(3-ethoxyphenyl)methyl]-3-propoxyaniline
CID 54800526
3-(2-ethoxyethoxy)-N-[[4-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54802163
N-[[3-(2-phenoxyethoxy)phenyl]methyl]-1-phenylmethanamine
CID 54797296
N-[(3-butoxyphenyl)methyl]-3-heptoxyaniline
CID 54802329

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline?
The IUPAC name of 3-(2-phenoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline (CID 54800842) is 3-(2-phenoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline.
What is the SMILES notation for 3-(2-phenoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline?
The canonical SMILES for 3-(2-phenoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline is c1ccc(OCCOc2cccc(CNc3cccc(OCCOc4ccccc4)c3)c2)cc1.
What is the InChIKey of 3-(2-phenoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline?
The InChIKey is WIAQRDFKBFZVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO4/c1-3-11-26(12-4-1)31-17-19-33-28-15-7-9-24(21-28)23-30-25-10-8-16-29(22-25)34-20-18-32-27-13-5-2-6-14-27/h1-16,21-22,30H,17-20,23H2.
What are the key properties of 3-(2-phenoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline?
3-(2-phenoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline has a molecular weight of 455.55 g/mol, XLogP of 6.21, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline is sourced from PubChem (CID 54800842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).