4-ethoxy-N-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methyl]aniline

C21H27NO3 — CID 126126864

IUPAC4-ethoxy-N-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methyl]aniline
SMILESC=CCc1cc(CNc2ccc(OCC)cc2)cc(OCC)c1OC
InChIInChI=1S/C21H27NO3/c1-5-8-17-13-16(14-20(25-7-3)21(17)23-4)15-22-18-9-11-19(12-10-18)24-6-2/h5,9-14,22H,1,6-8,15H2,2-4H3
InChIKeyWMXBKWGONVVEBS-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.83
Rot. Bonds10

About 4-ethoxy-N-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methyl]aniline

4-ethoxy-N-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methyl]aniline (PubChem CID 126126864) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 4-ethoxy-N-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methyl]aniline.

Molecular Properties

Compound Name4-ethoxy-N-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methyl]aniline
PubChem CID126126864
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name4-ethoxy-N-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methyl]aniline
SMILESC=CCc1cc(CNc2ccc(OCC)cc2)cc(OCC)c1OC
InChIInChI=1S/C21H27NO3/c1-5-8-17-13-16(14-20(25-7-3)21(17)23-4)15-22-18-9-11-19(12-10-18)24-6-2/h5,9-14,22H,1,6-8,15H2,2-4H3
InChIKeyWMXBKWGONVVEBS-UHFFFAOYSA-N
XLogP4.83
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline
CID 126126988
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-4-ethoxyaniline
CID 126124704
N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-4-ethoxyaniline
CID 126119435
N-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methyl]-4-methylaniline
CID 126125593
[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126125792
N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline
CID 126122017
[2-ethoxy-4-[(4-phenoxyanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate
CID 126127354
N-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methyl]-3,4-dimethylaniline
CID 126124235
4-ethoxy-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]aniline
CID 126126146
[2-ethoxy-4-[(4-ethylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate
CID 126121845
N-[(3,4-diethoxy-5-iodophenyl)methyl]-4-methoxyaniline
CID 126119618
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-3-methylaniline
CID 126122280

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methyl]aniline?
The IUPAC name of 4-ethoxy-N-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methyl]aniline (CID 126126864) is 4-ethoxy-N-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methyl]aniline.
What is the SMILES notation for 4-ethoxy-N-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methyl]aniline?
The canonical SMILES for 4-ethoxy-N-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methyl]aniline is C=CCc1cc(CNc2ccc(OCC)cc2)cc(OCC)c1OC.
What is the InChIKey of 4-ethoxy-N-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methyl]aniline?
The InChIKey is WMXBKWGONVVEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-5-8-17-13-16(14-20(25-7-3)21(17)23-4)15-22-18-9-11-19(12-10-18)24-6-2/h5,9-14,22H,1,6-8,15H2,2-4H3.
What are the key properties of 4-ethoxy-N-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methyl]aniline?
4-ethoxy-N-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methyl]aniline has a molecular weight of 341.45 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methyl]aniline is sourced from PubChem (CID 126126864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).