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

C26H28BrNO2 — CID 126118027

IUPACN-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-3-methylaniline
SMILESC=CCc1cc(CNc2cccc(C)c2)cc(OCC)c1OCc1ccc(Br)cc1
InChIInChI=1S/C26H28BrNO2/c1-4-7-22-15-21(17-28-24-9-6-8-19(3)14-24)16-25(29-5-2)26(22)30-18-20-10-12-23(27)13-11-20/h4,6,8-16,28H,1,5,7,17-18H2,2-3H3
InChIKeyDZSSIYQCPJCZOM-UHFFFAOYSA-N
MW466.42 g/mol
LogP7.08
Rot. Bonds10

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

N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-3-methylaniline (PubChem CID 126118027) has the molecular formula C26H28BrNO2 and a molecular weight of 466.42 g/mol. Its IUPAC name is N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-3-methylaniline.

Molecular Properties

Compound NameN-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-3-methylaniline
PubChem CID126118027
Molecular FormulaC26H28BrNO2
Molecular Weight466.42 g/mol
Exact Mass465.13
IUPAC NameN-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-3-methylaniline
SMILESC=CCc1cc(CNc2cccc(C)c2)cc(OCC)c1OCc1ccc(Br)cc1
InChIInChI=1S/C26H28BrNO2/c1-4-7-22-15-21(17-28-24-9-6-8-19(3)14-24)16-25(29-5-2)26(22)30-18-20-10-12-23(27)13-11-20/h4,6,8-16,28H,1,5,7,17-18H2,2-3H3
InChIKeyDZSSIYQCPJCZOM-UHFFFAOYSA-N
XLogP7.08
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.42
LogP ≤ 57.08
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

N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-3-methylaniline
CID 126115921
N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-3-methylaniline
CID 126116734
N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-2-methylaniline
CID 126122526
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methylaniline
CID 126124145
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-3-methylaniline
CID 126122280
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methyl]aniline
CID 126120667
N-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methyl]-4-methylaniline
CID 126125593
N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline
CID 126122017
N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-3-chloro-2-methylaniline
CID 126141196
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-iodophenyl]methyl]aniline
CID 126122095
N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-4-ethoxyaniline
CID 126119435

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-3-methylaniline?
The IUPAC name of N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-3-methylaniline (CID 126118027) is N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-3-methylaniline.
What is the SMILES notation for N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-3-methylaniline?
The canonical SMILES for N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-3-methylaniline is C=CCc1cc(CNc2cccc(C)c2)cc(OCC)c1OCc1ccc(Br)cc1.
What is the InChIKey of N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-3-methylaniline?
The InChIKey is DZSSIYQCPJCZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrNO2/c1-4-7-22-15-21(17-28-24-9-6-8-19(3)14-24)16-25(29-5-2)26(22)30-18-20-10-12-23(27)13-11-20/h4,6,8-16,28H,1,5,7,17-18H2,2-3H3.
What are the key properties of N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-3-methylaniline?
N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-3-methylaniline has a molecular weight of 466.42 g/mol, XLogP of 7.08, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-3-methylaniline is sourced from PubChem (CID 126118027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).