2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine

C16H16BrClINO — CID 103214776

IUPAC2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine
SMILESCNC(Cc1ccc(OC)c(Br)c1)c1ccc(I)c(Cl)c1
InChIInChI=1S/C16H16BrClINO/c1-20-15(11-4-5-14(19)13(18)9-11)8-10-3-6-16(21-2)12(17)7-10/h3-7,9,15,20H,8H2,1-2H3
InChIKeyKOEXTUVDZUMFRA-UHFFFAOYSA-N
MW480.57 g/mol
LogP5.22
Rot. Bonds5

About 2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine

2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine (PubChem CID 103214776) has the molecular formula C16H16BrClINO and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine
PubChem CID103214776
Molecular FormulaC16H16BrClINO
Molecular Weight480.57 g/mol
Exact Mass478.91
IUPAC Name2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine
SMILESCNC(Cc1ccc(OC)c(Br)c1)c1ccc(I)c(Cl)c1
InChIInChI=1S/C16H16BrClINO/c1-20-15(11-4-5-14(19)13(18)9-11)8-10-3-6-16(21-2)12(17)7-10/h3-7,9,15,20H,8H2,1-2H3
InChIKeyKOEXTUVDZUMFRA-UHFFFAOYSA-N
XLogP5.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-iodophenyl)ethanol
CID 103216677
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
1-(3-bromo-4-methoxyphenyl)-2-(4-bromophenyl)-N-methylethanamine
CID 43479969
2-(3-bromo-4-methoxyphenyl)-1-(2,6-dichlorophenyl)-N-methylethanamine
CID 115818010
2-(3-bromo-4-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)-N-methylethanamine
CID 115818343
1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(3-methylphenyl)ethanamine
CID 62389754
1-(4-bromo-3-chlorophenyl)-2-(4-methoxyphenyl)-N-methylethanamine
CID 81296013
1-(3-chloro-4-iodophenyl)-2-(3-fluorophenyl)-N-methylethanamine
CID 103214634
2-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine
CID 106274091
1-(3-chloro-4-iodophenyl)-3-(4-methoxyphenyl)-N-methylpropan-1-amine
CID 103215411
2-(3-bromo-4-methoxyphenyl)-1-(2,5-dibromophenyl)-N-methylethanamine
CID 115818264

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine (CID 103214776) is 2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine is CNC(Cc1ccc(OC)c(Br)c1)c1ccc(I)c(Cl)c1.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine?
The InChIKey is KOEXTUVDZUMFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClINO/c1-20-15(11-4-5-14(19)13(18)9-11)8-10-3-6-16(21-2)12(17)7-10/h3-7,9,15,20H,8H2,1-2H3.
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine?
2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine has a molecular weight of 480.57 g/mol, XLogP of 5.22, 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-(3-chloro-4-iodophenyl)-N-methylethanamine is sourced from PubChem (CID 103214776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).