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

C21H29NO4 — CID 54802131

IUPAC3-(2-ethoxyethoxy)-N-[[3-(2-ethoxyethoxy)phenyl]methyl]aniline
SMILESCCOCCOc1cccc(CNc2cccc(OCCOCC)c2)c1
InChIInChI=1S/C21H29NO4/c1-3-23-11-13-25-20-9-5-7-18(15-20)17-22-19-8-6-10-21(16-19)26-14-12-24-4-2/h5-10,15-16,22H,3-4,11-14,17H2,1-2H3
InChIKeyLOEXUEDXLGTOQD-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.13
Rot. Bonds13

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

3-(2-ethoxyethoxy)-N-[[3-(2-ethoxyethoxy)phenyl]methyl]aniline (PubChem CID 54802131) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 3-(2-ethoxyethoxy)-N-[[3-(2-ethoxyethoxy)phenyl]methyl]aniline.

Molecular Properties

Compound Name3-(2-ethoxyethoxy)-N-[[3-(2-ethoxyethoxy)phenyl]methyl]aniline
PubChem CID54802131
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name3-(2-ethoxyethoxy)-N-[[3-(2-ethoxyethoxy)phenyl]methyl]aniline
SMILESCCOCCOc1cccc(CNc2cccc(OCCOCC)c2)c1
InChIInChI=1S/C21H29NO4/c1-3-23-11-13-25-20-9-5-7-18(15-20)17-22-19-8-6-10-21(16-19)26-14-12-24-4-2/h5-10,15-16,22H,3-4,11-14,17H2,1-2H3
InChIKeyLOEXUEDXLGTOQD-UHFFFAOYSA-N
XLogP4.13
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.13
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

3-(2-ethoxyethoxy)-N-[[4-(2-ethoxyethoxy)phenyl]methyl]aniline
CID 54802106
3-(2-ethoxyethoxy)-N-[[4-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54802163
N-[(3-ethoxyphenyl)methyl]-3-propoxyaniline
CID 54800526
3-(2-ethoxyethoxy)-N-[(4-phenylphenyl)methyl]aniline
CID 54801768
3-(2-phenoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54800842
3-butoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54800692
N-[[3-(2-ethoxyethoxy)phenyl]methyl]ethanamine
CID 43457063
N-[(3-butoxyphenyl)methyl]-3-heptoxyaniline
CID 54802329
3-heptoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54802344
N-[(3-butoxyphenyl)methyl]-3-methoxyaniline
CID 39386916
N-butyl-3-(2-ethoxyethoxy)aniline
CID 54801731
1-(2-ethoxyethoxy)-3-ethylbenzene
CID 60642871

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethoxy)-N-[[3-(2-ethoxyethoxy)phenyl]methyl]aniline?
The IUPAC name of 3-(2-ethoxyethoxy)-N-[[3-(2-ethoxyethoxy)phenyl]methyl]aniline (CID 54802131) is 3-(2-ethoxyethoxy)-N-[[3-(2-ethoxyethoxy)phenyl]methyl]aniline.
What is the SMILES notation for 3-(2-ethoxyethoxy)-N-[[3-(2-ethoxyethoxy)phenyl]methyl]aniline?
The canonical SMILES for 3-(2-ethoxyethoxy)-N-[[3-(2-ethoxyethoxy)phenyl]methyl]aniline is CCOCCOc1cccc(CNc2cccc(OCCOCC)c2)c1.
What is the InChIKey of 3-(2-ethoxyethoxy)-N-[[3-(2-ethoxyethoxy)phenyl]methyl]aniline?
The InChIKey is LOEXUEDXLGTOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c1-3-23-11-13-25-20-9-5-7-18(15-20)17-22-19-8-6-10-21(16-19)26-14-12-24-4-2/h5-10,15-16,22H,3-4,11-14,17H2,1-2H3.
What are the key properties of 3-(2-ethoxyethoxy)-N-[[3-(2-ethoxyethoxy)phenyl]methyl]aniline?
3-(2-ethoxyethoxy)-N-[[3-(2-ethoxyethoxy)phenyl]methyl]aniline has a molecular weight of 359.47 g/mol, XLogP of 4.13, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethoxy)-N-[[3-(2-ethoxyethoxy)phenyl]methyl]aniline is sourced from PubChem (CID 54802131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).