4-ethoxy-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]aniline

C20H25NO3 — CID 126126146

IUPAC4-ethoxy-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]aniline
SMILESC=CCOc1ccc(CNc2ccc(OCC)cc2)cc1OCC
InChIInChI=1S/C20H25NO3/c1-4-13-24-19-12-7-16(14-20(19)23-6-3)15-21-17-8-10-18(11-9-17)22-5-2/h4,7-12,14,21H,1,5-6,13,15H2,2-3H3
InChIKeyULMSATLSLHGMKS-UHFFFAOYSA-N
MW327.42 g/mol
LogP4.66
Rot. Bonds10

About 4-ethoxy-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]aniline

4-ethoxy-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]aniline (PubChem CID 126126146) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 4-ethoxy-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name4-ethoxy-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]aniline
PubChem CID126126146
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name4-ethoxy-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]aniline
SMILESC=CCOc1ccc(CNc2ccc(OCC)cc2)cc1OCC
InChIInChI=1S/C20H25NO3/c1-4-13-24-19-12-7-16(14-20(19)23-6-3)15-21-17-8-10-18(11-9-17)22-5-2/h4,7-12,14,21H,1,5-6,13,15H2,2-3H3
InChIKeyULMSATLSLHGMKS-UHFFFAOYSA-N
XLogP4.66
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.66
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-4-prop-2-enoxyphenyl)methyl]-3,4-dimethylaniline
CID 126121742
4-methoxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]aniline
CID 66525608
5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 3157952
4-ethyl-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 29045466
2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]-2-methylpropan-1-ol
CID 4109207
N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-methoxyaniline
CID 126127925
4-ethoxy-N-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methyl]aniline
CID 126126864
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine;hydrochloride
CID 2959787
4-ethoxy-N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline
CID 126126988
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 6457782
(2R)-1-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]propan-2-ol
CID 7991496
(2S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butan-1-ol
CID 7993249

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]aniline?
The IUPAC name of 4-ethoxy-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]aniline (CID 126126146) is 4-ethoxy-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]aniline.
What is the SMILES notation for 4-ethoxy-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]aniline?
The canonical SMILES for 4-ethoxy-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]aniline is C=CCOc1ccc(CNc2ccc(OCC)cc2)cc1OCC.
What is the InChIKey of 4-ethoxy-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]aniline?
The InChIKey is ULMSATLSLHGMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-4-13-24-19-12-7-16(14-20(19)23-6-3)15-21-17-8-10-18(11-9-17)22-5-2/h4,7-12,14,21H,1,5-6,13,15H2,2-3H3.
What are the key properties of 4-ethoxy-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]aniline?
4-ethoxy-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]aniline has a molecular weight of 327.42 g/mol, XLogP of 4.66, 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-prop-2-enoxyphenyl)methyl]aniline is sourced from PubChem (CID 126126146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).