2-[3-(2-bromo-4-chlorophenoxy)propoxy]aniline

C15H15BrClNO2 — CID 43365975

IUPAC2-[3-(2-bromo-4-chlorophenoxy)propoxy]aniline
SMILESNc1ccccc1OCCCOc1ccc(Cl)cc1Br
InChIInChI=1S/C15H15BrClNO2/c16-12-10-11(17)6-7-14(12)19-8-3-9-20-15-5-2-1-4-13(15)18/h1-2,4-7,10H,3,8-9,18H2
InChIKeyCFYSTUVRBAHVGC-UHFFFAOYSA-N
MW356.65 g/mol
LogP4.53
Rot. Bonds6

About 2-[3-(2-bromo-4-chlorophenoxy)propoxy]aniline

2-[3-(2-bromo-4-chlorophenoxy)propoxy]aniline (PubChem CID 43365975) has the molecular formula C15H15BrClNO2 and a molecular weight of 356.65 g/mol. Its IUPAC name is 2-[3-(2-bromo-4-chlorophenoxy)propoxy]aniline.

Molecular Properties

Compound Name2-[3-(2-bromo-4-chlorophenoxy)propoxy]aniline
PubChem CID43365975
Molecular FormulaC15H15BrClNO2
Molecular Weight356.65 g/mol
Exact Mass355.00
IUPAC Name2-[3-(2-bromo-4-chlorophenoxy)propoxy]aniline
SMILESNc1ccccc1OCCCOc1ccc(Cl)cc1Br
InChIInChI=1S/C15H15BrClNO2/c16-12-10-11(17)6-7-14(12)19-8-3-9-20-15-5-2-1-4-13(15)18/h1-2,4-7,10H,3,8-9,18H2
InChIKeyCFYSTUVRBAHVGC-UHFFFAOYSA-N
XLogP4.53
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.65
LogP ≤ 54.53
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

2-[2-(2,4-dichlorophenoxy)ethoxy]aniline
CID 39418958
2-[3-(3-chlorophenoxy)propoxy]aniline
CID 43365954
4-[2-(2-bromo-4-chlorophenoxy)ethoxy]aniline
CID 43365979
6-(2-bromo-4-chlorophenoxy)hexan-1-ol
CID 103801828
2-[3-(2,3-dichlorophenoxy)propoxy]aniline
CID 43174436
2-[3-(3-chlorophenyl)sulfanylpropoxy]aniline
CID 62645754
2,5-dichloroaniline;2-ethoxyaniline
CID 19102396
2-[3-[3-(2-aminophenoxy)propoxy]propoxy]aniline
CID 102305462
2-bromo-4-chloro-1-(2-chlorophenoxy)benzene
CID 169336335
5-[(2-bromo-4-chlorophenoxy)methyl]-2-chloroaniline
CID 43349955
2-[3-(5-bromo-2,3-difluorophenoxy)propoxy]aniline
CID 107097705
2,4-dibromo-1-[3-(4-chlorophenoxy)propoxy]benzene
CID 59330882

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromo-4-chlorophenoxy)propoxy]aniline?
The IUPAC name of 2-[3-(2-bromo-4-chlorophenoxy)propoxy]aniline (CID 43365975) is 2-[3-(2-bromo-4-chlorophenoxy)propoxy]aniline.
What is the SMILES notation for 2-[3-(2-bromo-4-chlorophenoxy)propoxy]aniline?
The canonical SMILES for 2-[3-(2-bromo-4-chlorophenoxy)propoxy]aniline is Nc1ccccc1OCCCOc1ccc(Cl)cc1Br.
What is the InChIKey of 2-[3-(2-bromo-4-chlorophenoxy)propoxy]aniline?
The InChIKey is CFYSTUVRBAHVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClNO2/c16-12-10-11(17)6-7-14(12)19-8-3-9-20-15-5-2-1-4-13(15)18/h1-2,4-7,10H,3,8-9,18H2.
What are the key properties of 2-[3-(2-bromo-4-chlorophenoxy)propoxy]aniline?
2-[3-(2-bromo-4-chlorophenoxy)propoxy]aniline has a molecular weight of 356.65 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromo-4-chlorophenoxy)propoxy]aniline is sourced from PubChem (CID 43365975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).