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

C21H27NO2 — CID 126122017

IUPACN-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline
SMILESC=CCc1cc(CNc2ccccc2)cc(OCC)c1OCCC
InChIInChI=1S/C21H27NO2/c1-4-10-18-14-17(16-22-19-11-8-7-9-12-19)15-20(23-6-3)21(18)24-13-5-2/h4,7-9,11-12,14-15,22H,1,5-6,10,13,16H2,2-3H3
InChIKeySYAFUZADDVQEHL-UHFFFAOYSA-N
MW325.45 g/mol
LogP5.21
Rot. Bonds10

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

N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline (PubChem CID 126122017) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline.

Molecular Properties

Compound NameN-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline
PubChem CID126122017
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC NameN-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline
SMILESC=CCc1cc(CNc2ccccc2)cc(OCC)c1OCCC
InChIInChI=1S/C21H27NO2/c1-4-10-18-14-17(16-22-19-11-8-7-9-12-19)15-20(23-6-3)21(18)24-13-5-2/h4,7-9,11-12,14-15,22H,1,5-6,10,13,16H2,2-3H3
InChIKeySYAFUZADDVQEHL-UHFFFAOYSA-N
XLogP5.21
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.45
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methyl]-4-methylaniline
CID 126125593
N-[(3,4-diethoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline
CID 126116662
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
[2-ethoxy-4-[(4-ethylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate
CID 126121845
N-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methyl]-3,4-dimethylaniline
CID 126124235
N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-3-methylaniline
CID 126118027
[2-ethoxy-4-[(4-phenoxyanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate
CID 126127354
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methyl]aniline
CID 126120667
N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-4-ethoxyaniline
CID 126119435
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-3-methylaniline
CID 126115921

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline?
The IUPAC name of N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline (CID 126122017) is N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline.
What is the SMILES notation for N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline?
The canonical SMILES for N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline is C=CCc1cc(CNc2ccccc2)cc(OCC)c1OCCC.
What is the InChIKey of N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline?
The InChIKey is SYAFUZADDVQEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-4-10-18-14-17(16-22-19-11-8-7-9-12-19)15-20(23-6-3)21(18)24-13-5-2/h4,7-9,11-12,14-15,22H,1,5-6,10,13,16H2,2-3H3.
What are the key properties of N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline?
N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline has a molecular weight of 325.45 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline is sourced from PubChem (CID 126122017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).