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

C26H28BrNO2 — CID 126122526

IUPACN-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-2-methylaniline
SMILESC=CCc1cc(CNc2ccccc2C)cc(OCC)c1OCc1ccc(Br)cc1
InChIInChI=1S/C26H28BrNO2/c1-4-8-22-15-21(17-28-24-10-7-6-9-19(24)3)16-25(29-5-2)26(22)30-18-20-11-13-23(27)14-12-20/h4,6-7,9-16,28H,1,5,8,17-18H2,2-3H3
InChIKeyJRRSJYROKIJTFL-UHFFFAOYSA-N
MW466.42 g/mol
LogP7.08
Rot. Bonds10

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

N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-2-methylaniline (PubChem CID 126122526) 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]-2-methylaniline.

Molecular Properties

Compound NameN-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-2-methylaniline
PubChem CID126122526
Molecular FormulaC26H28BrNO2
Molecular Weight466.42 g/mol
Exact Mass465.13
IUPAC NameN-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-2-methylaniline
SMILESC=CCc1cc(CNc2ccccc2C)cc(OCC)c1OCc1ccc(Br)cc1
InChIInChI=1S/C26H28BrNO2/c1-4-8-22-15-21(17-28-24-10-7-6-9-19(24)3)16-25(29-5-2)26(22)30-18-20-11-13-23(27)14-12-20/h4,6-7,9-16,28H,1,5,8,17-18H2,2-3H3
InChIKeyJRRSJYROKIJTFL-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-[(3,4-diethoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline
CID 126116662
N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-3-methylaniline
CID 126118027
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline
CID 126127366
N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-3-chloro-2-methylaniline
CID 126141196
[2-ethoxy-4-[(2-methylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate
CID 126118827
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
5-chloro-N-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methyl]-2-methylaniline
CID 126127689
N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methyl]-2-methylaniline
CID 126121219
5-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-2-methylaniline
CID 126122245
N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline
CID 126122017
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methyl]aniline
CID 126120667

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-2-methylaniline?
The IUPAC name of N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-2-methylaniline (CID 126122526) is N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-2-methylaniline.
What is the SMILES notation for N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-2-methylaniline?
The canonical SMILES for N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-2-methylaniline is C=CCc1cc(CNc2ccccc2C)cc(OCC)c1OCc1ccc(Br)cc1.
What is the InChIKey of N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-2-methylaniline?
The InChIKey is JRRSJYROKIJTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrNO2/c1-4-8-22-15-21(17-28-24-10-7-6-9-19(24)3)16-25(29-5-2)26(22)30-18-20-11-13-23(27)14-12-20/h4,6-7,9-16,28H,1,5,8,17-18H2,2-3H3.
What are the key properties of N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-2-methylaniline?
N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-2-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]-2-methylaniline is sourced from PubChem (CID 126122526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).