3-bromo-2-(2-ethoxyethoxy)-5-phenylaniline

C16H18BrNO2 — CID 54853561

IUPAC3-bromo-2-(2-ethoxyethoxy)-5-phenylaniline
SMILESCCOCCOc1c(N)cc(-c2ccccc2)cc1Br
InChIInChI=1S/C16H18BrNO2/c1-2-19-8-9-20-16-14(17)10-13(11-15(16)18)12-6-4-3-5-7-12/h3-7,10-11H,2,8-9,18H2,1H3
InChIKeyXMXADMOESGSKEW-UHFFFAOYSA-N
MW336.23 g/mol
LogP4.11
Rot. Bonds6

About 3-bromo-2-(2-ethoxyethoxy)-5-phenylaniline

3-bromo-2-(2-ethoxyethoxy)-5-phenylaniline (PubChem CID 54853561) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 3-bromo-2-(2-ethoxyethoxy)-5-phenylaniline.

Molecular Properties

Compound Name3-bromo-2-(2-ethoxyethoxy)-5-phenylaniline
PubChem CID54853561
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name3-bromo-2-(2-ethoxyethoxy)-5-phenylaniline
SMILESCCOCCOc1c(N)cc(-c2ccccc2)cc1Br
InChIInChI=1S/C16H18BrNO2/c1-2-19-8-9-20-16-14(17)10-13(11-15(16)18)12-6-4-3-5-7-12/h3-7,10-11H,2,8-9,18H2,1H3
InChIKeyXMXADMOESGSKEW-UHFFFAOYSA-N
XLogP4.11
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-methyl-2-(2-phenoxyethoxy)aniline
CID 54853009
3-bromo-5-fluoro-2-(2-propoxyethoxy)aniline
CID 106449299
3-bromo-5-tert-butyl-2-(2-propoxyethoxy)aniline
CID 54853170
3-bromo-5-methyl-2-(3-phenylpropoxy)aniline
CID 54853008
4-bromo-2-(2-ethoxyethoxy)aniline
CID 65342534
1-[3,5-dibromo-4-(2-ethoxyethoxy)phenyl]propan-2-amine
CID 107739733
2,6-dibromo-4-phenylaniline
CID 10663925
[2-[2-[2-[2-[2,6-bis(hydroxymethyl)-4-phenylphenoxy]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)-5-phenylphenyl]methanol
CID 71560113
1-bromo-5-(bromomethyl)-2-(2-ethoxyethoxy)-3-methoxybenzene
CID 43622794
5-bromo-2-(3-ethoxypropoxy)-3-methylaniline
CID 79844337
1,1'-biphenyl;ethene;ethoxyethane
CID 155168221
2-[3-bromo-5-ethoxy-4-(2-ethoxyethoxy)phenyl]ethanamine
CID 60906399

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(2-ethoxyethoxy)-5-phenylaniline?
The IUPAC name of 3-bromo-2-(2-ethoxyethoxy)-5-phenylaniline (CID 54853561) is 3-bromo-2-(2-ethoxyethoxy)-5-phenylaniline.
What is the SMILES notation for 3-bromo-2-(2-ethoxyethoxy)-5-phenylaniline?
The canonical SMILES for 3-bromo-2-(2-ethoxyethoxy)-5-phenylaniline is CCOCCOc1c(N)cc(-c2ccccc2)cc1Br.
What is the InChIKey of 3-bromo-2-(2-ethoxyethoxy)-5-phenylaniline?
The InChIKey is XMXADMOESGSKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-2-19-8-9-20-16-14(17)10-13(11-15(16)18)12-6-4-3-5-7-12/h3-7,10-11H,2,8-9,18H2,1H3.
What are the key properties of 3-bromo-2-(2-ethoxyethoxy)-5-phenylaniline?
3-bromo-2-(2-ethoxyethoxy)-5-phenylaniline has a molecular weight of 336.23 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(2-ethoxyethoxy)-5-phenylaniline is sourced from PubChem (CID 54853561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).