2,6-dibromo-N-[1-(2-ethoxyphenyl)ethyl]aniline

C16H17Br2NO — CID 107596896

IUPAC2,6-dibromo-N-[1-(2-ethoxyphenyl)ethyl]aniline
SMILESCCOc1ccccc1C(C)Nc1c(Br)cccc1Br
InChIInChI=1S/C16H17Br2NO/c1-3-20-15-10-5-4-7-12(15)11(2)19-16-13(17)8-6-9-14(16)18/h4-11,19H,3H2,1-2H3
InChIKeyPHUSJMJGGKZLCD-UHFFFAOYSA-N
MW399.13 g/mol
LogP5.78
Rot. Bonds5

About 2,6-dibromo-N-[1-(2-ethoxyphenyl)ethyl]aniline

2,6-dibromo-N-[1-(2-ethoxyphenyl)ethyl]aniline (PubChem CID 107596896) has the molecular formula C16H17Br2NO and a molecular weight of 399.13 g/mol. Its IUPAC name is 2,6-dibromo-N-[1-(2-ethoxyphenyl)ethyl]aniline.

Molecular Properties

Compound Name2,6-dibromo-N-[1-(2-ethoxyphenyl)ethyl]aniline
PubChem CID107596896
Molecular FormulaC16H17Br2NO
Molecular Weight399.13 g/mol
Exact Mass396.97
IUPAC Name2,6-dibromo-N-[1-(2-ethoxyphenyl)ethyl]aniline
SMILESCCOc1ccccc1C(C)Nc1c(Br)cccc1Br
InChIInChI=1S/C16H17Br2NO/c1-3-20-15-10-5-4-7-12(15)11(2)19-16-13(17)8-6-9-14(16)18/h4-11,19H,3H2,1-2H3
InChIKeyPHUSJMJGGKZLCD-UHFFFAOYSA-N
XLogP5.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.13
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1-(2-bromophenyl)ethyl]-1-(2-ethoxyphenyl)ethanamine
CID 81379133
N-[1-(2-ethoxyphenyl)ethyl]aniline
CID 43190017
2,4,6-trichloro-N-[1-(2-ethoxyphenyl)ethyl]aniline
CID 43126451
2-bromo-N-[1-(2-ethoxyphenyl)ethyl]-4-fluoroaniline
CID 43119365
N-[1-(2-ethoxyphenyl)ethyl]-3,5-dimethylaniline
CID 43104673
2,6-dibromo-N-[1-(4-ethoxyphenyl)ethyl]aniline
CID 107597432
2-[1-(2,6-dibromoanilino)ethyl]phenol
CID 107597669
2-bromo-4-chloro-N-[1-(2-ethoxyphenyl)ethyl]aniline
CID 81262643
4-bromo-N-[1-(2-ethoxyphenyl)ethyl]-2-methylaniline
CID 43100277
N-[1-(2-ethoxyphenyl)ethyl]-2-fluoroaniline
CID 43194923
3-bromo-4-[1-(2-ethoxyphenyl)ethylamino]benzonitrile
CID 43722768
5-bromo-N-[1-(2-ethoxyphenyl)ethyl]-2-fluoroaniline
CID 43555338

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-N-[1-(2-ethoxyphenyl)ethyl]aniline?
The IUPAC name of 2,6-dibromo-N-[1-(2-ethoxyphenyl)ethyl]aniline (CID 107596896) is 2,6-dibromo-N-[1-(2-ethoxyphenyl)ethyl]aniline.
What is the SMILES notation for 2,6-dibromo-N-[1-(2-ethoxyphenyl)ethyl]aniline?
The canonical SMILES for 2,6-dibromo-N-[1-(2-ethoxyphenyl)ethyl]aniline is CCOc1ccccc1C(C)Nc1c(Br)cccc1Br.
What is the InChIKey of 2,6-dibromo-N-[1-(2-ethoxyphenyl)ethyl]aniline?
The InChIKey is PHUSJMJGGKZLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2NO/c1-3-20-15-10-5-4-7-12(15)11(2)19-16-13(17)8-6-9-14(16)18/h4-11,19H,3H2,1-2H3.
What are the key properties of 2,6-dibromo-N-[1-(2-ethoxyphenyl)ethyl]aniline?
2,6-dibromo-N-[1-(2-ethoxyphenyl)ethyl]aniline has a molecular weight of 399.13 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-N-[1-(2-ethoxyphenyl)ethyl]aniline is sourced from PubChem (CID 107596896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).