4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-methylaniline

C15H15Br2NO — CID 63488959

IUPAC4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-methylaniline
SMILESCc1cc(NCCOc2cccc(Br)c2)ccc1Br
InChIInChI=1S/C15H15Br2NO/c1-11-9-13(5-6-15(11)17)18-7-8-19-14-4-2-3-12(16)10-14/h2-6,9-10,18H,7-8H2,1H3
InChIKeyTUTUZFWMYAEPEQ-UHFFFAOYSA-N
MW385.10 g/mol
LogP5.01
Rot. Bonds5

About 4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-methylaniline

4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-methylaniline (PubChem CID 63488959) has the molecular formula C15H15Br2NO and a molecular weight of 385.10 g/mol. Its IUPAC name is 4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-methylaniline.

Molecular Properties

Compound Name4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-methylaniline
PubChem CID63488959
Molecular FormulaC15H15Br2NO
Molecular Weight385.10 g/mol
Exact Mass382.95
IUPAC Name4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-methylaniline
SMILESCc1cc(NCCOc2cccc(Br)c2)ccc1Br
InChIInChI=1S/C15H15Br2NO/c1-11-9-13(5-6-15(11)17)18-7-8-19-14-4-2-3-12(16)10-14/h2-6,9-10,18H,7-8H2,1H3
InChIKeyTUTUZFWMYAEPEQ-UHFFFAOYSA-N
XLogP5.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.10
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-bromo-3-methylphenoxy)ethyl]-3-methylaniline
CID 83140916
N-[2-(3-bromophenoxy)ethyl]-4-tert-butylaniline
CID 63490147
N-[2-(3-bromophenoxy)ethyl]-4-propylaniline
CID 63489752
2-methyl-4-N-[2-(3-methylphenoxy)ethyl]benzene-1,4-diamine
CID 55012527
N-[2-(3-bromophenoxy)ethyl]-3,5-dichloroaniline
CID 55196746
4-bromo-N-(2-ethoxyethyl)-3-methylaniline
CID 43387860
3-(3-bromophenoxy)-N-propan-2-ylpropan-1-amine
CID 29015667
4-bromo-3,5-dimethyl-N-(2-phenoxyethyl)aniline
CID 107573411
N-[2-(4-bromo-3-methylphenoxy)ethyl]-2-fluoroaniline
CID 83141086
1-N'-[2-(3-bromophenoxy)ethyl]ethane-1,1-diamine
CID 163538279
N-[2-(3-bromophenoxy)ethyl]-2-methylsulfanylaniline
CID 107644523
3-bromo-N-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]aniline
CID 63504584

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-methylaniline?
The IUPAC name of 4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-methylaniline (CID 63488959) is 4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-methylaniline.
What is the SMILES notation for 4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-methylaniline?
The canonical SMILES for 4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-methylaniline is Cc1cc(NCCOc2cccc(Br)c2)ccc1Br.
What is the InChIKey of 4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-methylaniline?
The InChIKey is TUTUZFWMYAEPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br2NO/c1-11-9-13(5-6-15(11)17)18-7-8-19-14-4-2-3-12(16)10-14/h2-6,9-10,18H,7-8H2,1H3.
What are the key properties of 4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-methylaniline?
4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-methylaniline has a molecular weight of 385.10 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-methylaniline is sourced from PubChem (CID 63488959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).