3-[3-(2,4,6-tribromophenoxy)propoxy]aniline

C15H14Br3NO2 — CID 43366205

IUPAC3-[3-(2,4,6-tribromophenoxy)propoxy]aniline
SMILESNc1cccc(OCCCOc2c(Br)cc(Br)cc2Br)c1
InChIInChI=1S/C15H14Br3NO2/c16-10-7-13(17)15(14(18)8-10)21-6-2-5-20-12-4-1-3-11(19)9-12/h1,3-4,7-9H,2,5-6,19H2
InChIKeyHEYLHCCBAVCYHJ-UHFFFAOYSA-N
MW479.99 g/mol
LogP5.40
Rot. Bonds6

About 3-[3-(2,4,6-tribromophenoxy)propoxy]aniline

3-[3-(2,4,6-tribromophenoxy)propoxy]aniline (PubChem CID 43366205) has the molecular formula C15H14Br3NO2 and a molecular weight of 479.99 g/mol. Its IUPAC name is 3-[3-(2,4,6-tribromophenoxy)propoxy]aniline.

Molecular Properties

Compound Name3-[3-(2,4,6-tribromophenoxy)propoxy]aniline
PubChem CID43366205
Molecular FormulaC15H14Br3NO2
Molecular Weight479.99 g/mol
Exact Mass476.86
IUPAC Name3-[3-(2,4,6-tribromophenoxy)propoxy]aniline
SMILESNc1cccc(OCCCOc2c(Br)cc(Br)cc2Br)c1
InChIInChI=1S/C15H14Br3NO2/c16-10-7-13(17)15(14(18)8-10)21-6-2-5-20-12-4-1-3-11(19)9-12/h1,3-4,7-9H,2,5-6,19H2
InChIKeyHEYLHCCBAVCYHJ-UHFFFAOYSA-N
XLogP5.40
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.99
LogP ≤ 55.40
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-[3-(4-bromo-2-chlorophenoxy)propoxy]aniline
CID 43174446
3-[3-[(2-bromophenyl)methoxy]propoxy]aniline
CID 82827981
3-[2-(4-bromo-3-methylphenoxy)ethoxy]aniline
CID 83133247
3-(3-propoxypropoxy)aniline
CID 43247836
3-[3-[(2-methylpropan-2-yl)oxy]propoxy]aniline
CID 43366160
3-[4-(3-methylphenoxy)butoxy]aniline
CID 39109349
3-(5-fluoropentoxy)aniline
CID 66646082
3-[3-(4-bromoindol-1-yl)propoxy]aniline
CID 115351430
[3,5-dibromo-4-(3-phenoxypropoxy)phenyl]methanamine
CID 107741488
2-(3-aminophenoxy)-N-(2,4,6-tribromophenyl)acetamide
CID 61035585
2-[4-(3-aminophenoxy)butoxy]aniline
CID 146356304
4-[2-(2,6-dibromophenoxy)ethoxy]aniline
CID 43366084

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4,6-tribromophenoxy)propoxy]aniline?
The IUPAC name of 3-[3-(2,4,6-tribromophenoxy)propoxy]aniline (CID 43366205) is 3-[3-(2,4,6-tribromophenoxy)propoxy]aniline.
What is the SMILES notation for 3-[3-(2,4,6-tribromophenoxy)propoxy]aniline?
The canonical SMILES for 3-[3-(2,4,6-tribromophenoxy)propoxy]aniline is Nc1cccc(OCCCOc2c(Br)cc(Br)cc2Br)c1.
What is the InChIKey of 3-[3-(2,4,6-tribromophenoxy)propoxy]aniline?
The InChIKey is HEYLHCCBAVCYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br3NO2/c16-10-7-13(17)15(14(18)8-10)21-6-2-5-20-12-4-1-3-11(19)9-12/h1,3-4,7-9H,2,5-6,19H2.
What are the key properties of 3-[3-(2,4,6-tribromophenoxy)propoxy]aniline?
3-[3-(2,4,6-tribromophenoxy)propoxy]aniline has a molecular weight of 479.99 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4,6-tribromophenoxy)propoxy]aniline is sourced from PubChem (CID 43366205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).