2-(3-bromo-4-methoxyphenyl)-1-(2,6-dichlorophenyl)-N-methylethanamine

C16H16BrCl2NO — CID 115818010

IUPAC2-(3-bromo-4-methoxyphenyl)-1-(2,6-dichlorophenyl)-N-methylethanamine
SMILESCNC(Cc1ccc(OC)c(Br)c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C16H16BrCl2NO/c1-20-14(16-12(18)4-3-5-13(16)19)9-10-6-7-15(21-2)11(17)8-10/h3-8,14,20H,9H2,1-2H3
InChIKeyMLPMOBVVVFBABI-UHFFFAOYSA-N
MW389.12 g/mol
LogP5.27
Rot. Bonds5

About 2-(3-bromo-4-methoxyphenyl)-1-(2,6-dichlorophenyl)-N-methylethanamine

2-(3-bromo-4-methoxyphenyl)-1-(2,6-dichlorophenyl)-N-methylethanamine (PubChem CID 115818010) has the molecular formula C16H16BrCl2NO and a molecular weight of 389.12 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-1-(2,6-dichlorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-1-(2,6-dichlorophenyl)-N-methylethanamine
PubChem CID115818010
Molecular FormulaC16H16BrCl2NO
Molecular Weight389.12 g/mol
Exact Mass386.98
IUPAC Name2-(3-bromo-4-methoxyphenyl)-1-(2,6-dichlorophenyl)-N-methylethanamine
SMILESCNC(Cc1ccc(OC)c(Br)c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C16H16BrCl2NO/c1-20-14(16-12(18)4-3-5-13(16)19)9-10-6-7-15(21-2)11(17)8-10/h3-8,14,20H,9H2,1-2H3
InChIKeyMLPMOBVVVFBABI-UHFFFAOYSA-N
XLogP5.27
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 ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-2-fluorophenyl)-2-(3-bromo-4-methoxyphenyl)-N-methylethanamine
CID 107952546
2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine
CID 103214776
2-(3-bromo-4-methoxyphenyl)-N-methyl-1-(2-methylsulfanylphenyl)ethanamine
CID 115818212
1-(3-bromo-4-methoxyphenyl)-2-(4-chlorophenyl)-N-methylethanamine
CID 43479903
2-(3-bromo-4-fluorophenyl)-1-(3-bromo-4-methoxyphenyl)-N-methylethanamine
CID 115818823
2-(3-bromo-4-methoxyphenyl)-1-(2,5-dibromophenyl)-N-methylethanamine
CID 115818264
2-(3-bromo-4-methoxyphenyl)-1-(2,5-difluorophenyl)-N-methylethanamine
CID 63673603
2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylethanamine
CID 103405383
1-(2,6-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-N-methylethanamine
CID 79516326
1-(3-bromo-4-methoxyphenyl)-3-(3-chloro-2-fluorophenyl)propan-2-ol
CID 82788489
1-(2,6-dichlorophenyl)-2-(3-fluorophenyl)-N-methylethanamine
CID 61063993
1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(3-methylphenyl)ethanamine
CID 62389754

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-(2,6-dichlorophenyl)-N-methylethanamine?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-(2,6-dichlorophenyl)-N-methylethanamine (CID 115818010) is 2-(3-bromo-4-methoxyphenyl)-1-(2,6-dichlorophenyl)-N-methylethanamine.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-1-(2,6-dichlorophenyl)-N-methylethanamine?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-1-(2,6-dichlorophenyl)-N-methylethanamine is CNC(Cc1ccc(OC)c(Br)c1)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-1-(2,6-dichlorophenyl)-N-methylethanamine?
The InChIKey is MLPMOBVVVFBABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrCl2NO/c1-20-14(16-12(18)4-3-5-13(16)19)9-10-6-7-15(21-2)11(17)8-10/h3-8,14,20H,9H2,1-2H3.
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-1-(2,6-dichlorophenyl)-N-methylethanamine?
2-(3-bromo-4-methoxyphenyl)-1-(2,6-dichlorophenyl)-N-methylethanamine has a molecular weight of 389.12 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-1-(2,6-dichlorophenyl)-N-methylethanamine is sourced from PubChem (CID 115818010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).