4-ethoxy-N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline

C23H31NO3 — CID 126126988

IUPAC4-ethoxy-N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline
SMILESC=CCc1cc(CNc2ccc(OCC)cc2)cc(OCC)c1OCCC
InChIInChI=1S/C23H31NO3/c1-5-9-19-15-18(16-22(26-8-4)23(19)27-14-6-2)17-24-20-10-12-21(13-11-20)25-7-3/h5,10-13,15-16,24H,1,6-9,14,17H2,2-4H3
InChIKeyRSZJUOUVSKZAMY-UHFFFAOYSA-N
MW369.51 g/mol
LogP5.61
Rot. Bonds12

About 4-ethoxy-N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline

4-ethoxy-N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline (PubChem CID 126126988) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is 4-ethoxy-N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name4-ethoxy-N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline
PubChem CID126126988
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name4-ethoxy-N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline
SMILESC=CCc1cc(CNc2ccc(OCC)cc2)cc(OCC)c1OCCC
InChIInChI=1S/C23H31NO3/c1-5-9-19-15-18(16-22(26-8-4)23(19)27-14-6-2)17-24-20-10-12-21(13-11-20)25-7-3/h5,10-13,15-16,24H,1,6-9,14,17H2,2-4H3
InChIKeyRSZJUOUVSKZAMY-UHFFFAOYSA-N
XLogP5.61
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.61
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

N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline
CID 126122017
4-ethoxy-N-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methyl]aniline
CID 126126864
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-4-prop-2-enoxy-5-prop-2-enylphenyl)methyl]-3,4-dimethylaniline
CID 126124235
[2-ethoxy-4-[(4-phenoxyanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate
CID 126127354
4-ethoxy-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]aniline
CID 126126146
N-[(3,4-diethoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline
CID 126116662
N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-4-ethylaniline
CID 126120288
[2-ethoxy-4-[(4-ethylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate
CID 126121845

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline?
The IUPAC name of 4-ethoxy-N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline (CID 126126988) is 4-ethoxy-N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline.
What is the SMILES notation for 4-ethoxy-N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline?
The canonical SMILES for 4-ethoxy-N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline is C=CCc1cc(CNc2ccc(OCC)cc2)cc(OCC)c1OCCC.
What is the InChIKey of 4-ethoxy-N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline?
The InChIKey is RSZJUOUVSKZAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-5-9-19-15-18(16-22(26-8-4)23(19)27-14-6-2)17-24-20-10-12-21(13-11-20)25-7-3/h5,10-13,15-16,24H,1,6-9,14,17H2,2-4H3.
What are the key properties of 4-ethoxy-N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline?
4-ethoxy-N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline has a molecular weight of 369.51 g/mol, XLogP of 5.61, 12 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-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline is sourced from PubChem (CID 126126988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).