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

C15H15BrClNO2 — CID 43174446

IUPAC3-[3-(4-bromo-2-chlorophenoxy)propoxy]aniline
SMILESNc1cccc(OCCCOc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C15H15BrClNO2/c16-11-5-6-15(14(17)9-11)20-8-2-7-19-13-4-1-3-12(18)10-13/h1,3-6,9-10H,2,7-8,18H2
InChIKeyUSASNROQZGSFGF-UHFFFAOYSA-N
MW356.65 g/mol
LogP4.53
Rot. Bonds6

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

3-[3-(4-bromo-2-chlorophenoxy)propoxy]aniline (PubChem CID 43174446) has the molecular formula C15H15BrClNO2 and a molecular weight of 356.65 g/mol. Its IUPAC name is 3-[3-(4-bromo-2-chlorophenoxy)propoxy]aniline.

Molecular Properties

Compound Name3-[3-(4-bromo-2-chlorophenoxy)propoxy]aniline
PubChem CID43174446
Molecular FormulaC15H15BrClNO2
Molecular Weight356.65 g/mol
Exact Mass355.00
IUPAC Name3-[3-(4-bromo-2-chlorophenoxy)propoxy]aniline
SMILESNc1cccc(OCCCOc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C15H15BrClNO2/c16-11-5-6-15(14(17)9-11)20-8-2-7-19-13-4-1-3-12(18)10-13/h1,3-6,9-10H,2,7-8,18H2
InChIKeyUSASNROQZGSFGF-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

3-[2-(2,4,5-trichlorophenoxy)ethoxy]aniline
CID 43365992
3-[3-(2,4,6-tribromophenoxy)propoxy]aniline
CID 43366205
2-[2-(3-bromophenoxy)ethoxy]-4,5-dichloroaniline
CID 107498125
2-[4-(3-aminophenoxy)butoxy]aniline
CID 146356304
2-(4-bromo-2-chlorophenoxy)ethanol
CID 23090761
N-[2-(3-aminophenoxy)ethyl]-5-bromo-3-chloropyridin-2-amine
CID 103582766
[3-[3-(2,4-dichlorophenoxy)propoxy]phenyl]methanamine
CID 43531172
4-(4-bromo-2-chlorophenoxy)butanenitrile
CID 43082909
2,4-dibromo-1-[3-(4-chlorophenoxy)propoxy]benzene
CID 59330882
3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]aniline
CID 60791838
5-(4-bromo-2-chlorophenoxy)-2,2-dimethylpentan-1-amine
CID 65255968
2,4-dibromo-1-[3-(4-bromophenoxy)propoxy]benzene
CID 59330867

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromo-2-chlorophenoxy)propoxy]aniline?
The IUPAC name of 3-[3-(4-bromo-2-chlorophenoxy)propoxy]aniline (CID 43174446) is 3-[3-(4-bromo-2-chlorophenoxy)propoxy]aniline.
What is the SMILES notation for 3-[3-(4-bromo-2-chlorophenoxy)propoxy]aniline?
The canonical SMILES for 3-[3-(4-bromo-2-chlorophenoxy)propoxy]aniline is Nc1cccc(OCCCOc2ccc(Br)cc2Cl)c1.
What is the InChIKey of 3-[3-(4-bromo-2-chlorophenoxy)propoxy]aniline?
The InChIKey is USASNROQZGSFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClNO2/c16-11-5-6-15(14(17)9-11)20-8-2-7-19-13-4-1-3-12(18)10-13/h1,3-6,9-10H,2,7-8,18H2.
What are the key properties of 3-[3-(4-bromo-2-chlorophenoxy)propoxy]aniline?
3-[3-(4-bromo-2-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 3-[3-(4-bromo-2-chlorophenoxy)propoxy]aniline is sourced from PubChem (CID 43174446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).