N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-2-methylaniline

C16H17Br2NO2 — CID 79407221

IUPACN-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-2-methylaniline
SMILESCOc1cc(Br)c(OCCNc2ccccc2C)cc1Br
InChIInChI=1S/C16H17Br2NO2/c1-11-5-3-4-6-14(11)19-7-8-21-16-10-12(17)15(20-2)9-13(16)18/h3-6,9-10,19H,7-8H2,1-2H3
InChIKeyBCZJOFZACQOUHB-UHFFFAOYSA-N
MW415.13 g/mol
LogP5.02
Rot. Bonds6

About N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-2-methylaniline

N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-2-methylaniline (PubChem CID 79407221) has the molecular formula C16H17Br2NO2 and a molecular weight of 415.13 g/mol. Its IUPAC name is N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-2-methylaniline.

Molecular Properties

Compound NameN-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-2-methylaniline
PubChem CID79407221
Molecular FormulaC16H17Br2NO2
Molecular Weight415.13 g/mol
Exact Mass412.96
IUPAC NameN-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-2-methylaniline
SMILESCOc1cc(Br)c(OCCNc2ccccc2C)cc1Br
InChIInChI=1S/C16H17Br2NO2/c1-11-5-3-4-6-14(11)19-7-8-21-16-10-12(17)15(20-2)9-13(16)18/h3-6,9-10,19H,7-8H2,1-2H3
InChIKeyBCZJOFZACQOUHB-UHFFFAOYSA-N
XLogP5.02
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.13
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-methoxyphenoxy)ethyl]-2-methylaniline
CID 62570750
N-[2-(2,5-dimethylphenoxy)ethyl]-2-methoxyaniline
CID 54798120
N-[2-(2-bromo-4-methoxyphenoxy)ethyl]-2-chloroaniline
CID 104708538
N-[2-(3,5-dimethylphenoxy)ethyl]-2-methylaniline
CID 60679438
N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3,3-dimethylbutan-1-amine
CID 79403943
2-methyl-N-[2-(4-methylphenoxy)ethyl]aniline
CID 60679505
2-methyl-N-[2-(3-methylphenoxy)ethyl]aniline
CID 60679514
5-chloro-2-methyl-N-[2-(2-methylphenoxy)ethyl]aniline
CID 54798398
N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]prop-2-en-1-amine
CID 79403871
N-[2-(3-chlorophenoxy)ethyl]-2-methylaniline
CID 62572300
N-[2-(4-ethylphenoxy)ethyl]-2-methylaniline
CID 62572127
N-[2-(2-bromo-6-methoxyphenoxy)ethyl]-2-fluoroaniline
CID 83141185

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-2-methylaniline?
The IUPAC name of N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-2-methylaniline (CID 79407221) is N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-2-methylaniline.
What is the SMILES notation for N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-2-methylaniline?
The canonical SMILES for N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-2-methylaniline is COc1cc(Br)c(OCCNc2ccccc2C)cc1Br.
What is the InChIKey of N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-2-methylaniline?
The InChIKey is BCZJOFZACQOUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2NO2/c1-11-5-3-4-6-14(11)19-7-8-21-16-10-12(17)15(20-2)9-13(16)18/h3-6,9-10,19H,7-8H2,1-2H3.
What are the key properties of N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-2-methylaniline?
N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-2-methylaniline has a molecular weight of 415.13 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-2-methylaniline is sourced from PubChem (CID 79407221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).