1-[4-bromo-2-(3,4-dichlorophenoxy)phenyl]-N-ethylethanamine

C16H16BrCl2NO — CID 82956082

IUPAC1-[4-bromo-2-(3,4-dichlorophenoxy)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Br)cc1Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H16BrCl2NO/c1-3-20-10(2)13-6-4-11(17)8-16(13)21-12-5-7-14(18)15(19)9-12/h4-10,20H,3H2,1-2H3
InChIKeyZPSWVVYQCZBMSC-UHFFFAOYSA-N
MW389.12 g/mol
LogP6.22
Rot. Bonds5

About 1-[4-bromo-2-(3,4-dichlorophenoxy)phenyl]-N-ethylethanamine

1-[4-bromo-2-(3,4-dichlorophenoxy)phenyl]-N-ethylethanamine (PubChem CID 82956082) has the molecular formula C16H16BrCl2NO and a molecular weight of 389.12 g/mol. Its IUPAC name is 1-[4-bromo-2-(3,4-dichlorophenoxy)phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-(3,4-dichlorophenoxy)phenyl]-N-ethylethanamine
PubChem CID82956082
Molecular FormulaC16H16BrCl2NO
Molecular Weight389.12 g/mol
Exact Mass386.98
IUPAC Name1-[4-bromo-2-(3,4-dichlorophenoxy)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Br)cc1Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H16BrCl2NO/c1-3-20-10(2)13-6-4-11(17)8-16(13)21-12-5-7-14(18)15(19)9-12/h4-10,20H,3H2,1-2H3
InChIKeyZPSWVVYQCZBMSC-UHFFFAOYSA-N
XLogP6.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.12
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-chloro-4-(2,4-dibromophenoxy)phenyl]-N-ethylethanamine
CID 64721082
1-[4-bromo-2-(3-fluorophenoxy)phenyl]-N-ethylethanamine
CID 82975645
1-[4-bromo-2-(2-bromo-4-chlorophenoxy)phenyl]-N-ethylethanamine
CID 82954499
1-[4-bromo-2-(3-chloro-2-fluorophenoxy)phenyl]-N-ethylethanamine
CID 116689275
1-(4-bromo-2-butoxyphenyl)-N-ethylethanamine
CID 82976092
N-[1-(4-bromo-2-phenoxyphenyl)ethyl]propan-1-amine
CID 82975716
1-[4-(4-bromo-2-chlorophenoxy)phenyl]-N-ethylethanamine
CID 43285711
1-[4-bromo-2-(2,5-dimethylphenoxy)phenyl]-N-ethylethanamine
CID 82955278
1-[4-bromo-2-(2-methylsulfanylphenoxy)phenyl]-N-ethylethanamine
CID 82953588
1-[4-bromo-2-(5-fluoro-2-methylphenoxy)phenyl]-N-ethylethanamine
CID 102982300
1-[4-bromo-2-(2-methoxyethoxy)phenyl]-N-ethylethanamine
CID 82976363
1-[2-chloro-4-(5-fluoro-2-methylphenoxy)phenyl]-N-ethylethanamine
CID 102982237

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(3,4-dichlorophenoxy)phenyl]-N-ethylethanamine?
The IUPAC name of 1-[4-bromo-2-(3,4-dichlorophenoxy)phenyl]-N-ethylethanamine (CID 82956082) is 1-[4-bromo-2-(3,4-dichlorophenoxy)phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[4-bromo-2-(3,4-dichlorophenoxy)phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[4-bromo-2-(3,4-dichlorophenoxy)phenyl]-N-ethylethanamine is CCNC(C)c1ccc(Br)cc1Oc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[4-bromo-2-(3,4-dichlorophenoxy)phenyl]-N-ethylethanamine?
The InChIKey is ZPSWVVYQCZBMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrCl2NO/c1-3-20-10(2)13-6-4-11(17)8-16(13)21-12-5-7-14(18)15(19)9-12/h4-10,20H,3H2,1-2H3.
What are the key properties of 1-[4-bromo-2-(3,4-dichlorophenoxy)phenyl]-N-ethylethanamine?
1-[4-bromo-2-(3,4-dichlorophenoxy)phenyl]-N-ethylethanamine has a molecular weight of 389.12 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(3,4-dichlorophenoxy)phenyl]-N-ethylethanamine is sourced from PubChem (CID 82956082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).