N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-ethylaniline

C17H19Br2NO — CID 43764278

IUPACN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-ethylaniline
SMILESCCOc1c(Br)cc(CNc2ccc(CC)cc2)cc1Br
InChIInChI=1S/C17H19Br2NO/c1-3-12-5-7-14(8-6-12)20-11-13-9-15(18)17(21-4-2)16(19)10-13/h5-10,20H,3-4,11H2,1-2H3
InChIKeyITWOBVOPGOQZBZ-UHFFFAOYSA-N
MW413.15 g/mol
LogP5.78
Rot. Bonds6

About N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-ethylaniline

N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-ethylaniline (PubChem CID 43764278) has the molecular formula C17H19Br2NO and a molecular weight of 413.15 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-ethylaniline.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-ethylaniline
PubChem CID43764278
Molecular FormulaC17H19Br2NO
Molecular Weight413.15 g/mol
Exact Mass410.98
IUPAC NameN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-ethylaniline
SMILESCCOc1c(Br)cc(CNc2ccc(CC)cc2)cc1Br
InChIInChI=1S/C17H19Br2NO/c1-3-12-5-7-14(8-6-12)20-11-13-9-15(18)17(21-4-2)16(19)10-13/h5-10,20H,3-4,11H2,1-2H3
InChIKeyITWOBVOPGOQZBZ-UHFFFAOYSA-N
XLogP5.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.15
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-4-ethylaniline
CID 126120288
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-4-ethylaniline
CID 126127441
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethylaniline
CID 126128844
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methylaniline
CID 43755589
4-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-fluoroaniline
CID 43786135
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-ethylaniline
CID 126124834
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17156933
N-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126121029
2-bromo-5-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]aniline
CID 81268819
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,6-difluoroaniline
CID 43773097
2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-fluoroaniline
CID 43773972
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126127915

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-ethylaniline?
The IUPAC name of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-ethylaniline (CID 43764278) is N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-ethylaniline.
What is the SMILES notation for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-ethylaniline?
The canonical SMILES for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-ethylaniline is CCOc1c(Br)cc(CNc2ccc(CC)cc2)cc1Br.
What is the InChIKey of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-ethylaniline?
The InChIKey is ITWOBVOPGOQZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Br2NO/c1-3-12-5-7-14(8-6-12)20-11-13-9-15(18)17(21-4-2)16(19)10-13/h5-10,20H,3-4,11H2,1-2H3.
What are the key properties of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-ethylaniline?
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-ethylaniline has a molecular weight of 413.15 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-ethylaniline is sourced from PubChem (CID 43764278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).