4-bromo-N-[(2,5-dichlorophenyl)methyl]-3-iodoaniline

C13H9BrCl2IN — CID 114259513

IUPAC4-bromo-N-[(2,5-dichlorophenyl)methyl]-3-iodoaniline
SMILESClc1ccc(Cl)c(CNc2ccc(Br)c(I)c2)c1
InChIInChI=1S/C13H9BrCl2IN/c14-11-3-2-10(6-13(11)17)18-7-8-5-9(15)1-4-12(8)16/h1-6,18H,7H2
InChIKeyAYIXJBMEXUWEDL-UHFFFAOYSA-N
MW456.94 g/mol
LogP5.97
Rot. Bonds3

About 4-bromo-N-[(2,5-dichlorophenyl)methyl]-3-iodoaniline

4-bromo-N-[(2,5-dichlorophenyl)methyl]-3-iodoaniline (PubChem CID 114259513) has the molecular formula C13H9BrCl2IN and a molecular weight of 456.94 g/mol. Its IUPAC name is 4-bromo-N-[(2,5-dichlorophenyl)methyl]-3-iodoaniline.

Molecular Properties

Compound Name4-bromo-N-[(2,5-dichlorophenyl)methyl]-3-iodoaniline
PubChem CID114259513
Molecular FormulaC13H9BrCl2IN
Molecular Weight456.94 g/mol
Exact Mass454.83
IUPAC Name4-bromo-N-[(2,5-dichlorophenyl)methyl]-3-iodoaniline
SMILESClc1ccc(Cl)c(CNc2ccc(Br)c(I)c2)c1
InChIInChI=1S/C13H9BrCl2IN/c14-11-3-2-10(6-13(11)17)18-7-8-5-9(15)1-4-12(8)16/h1-6,18H,7H2
InChIKeyAYIXJBMEXUWEDL-UHFFFAOYSA-N
XLogP5.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.94
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[(2,5-dichlorophenyl)methyl]aniline
CID 65315845
N-[(2-bromo-5-chlorophenyl)methyl]-4-chloro-3-fluoroaniline
CID 66159137
6-bromo-N-[(2,5-dichlorophenyl)methyl]naphthalen-2-amine
CID 81266419
N-[(2-bromo-5-chlorophenyl)methyl]-3,4-dimethylaniline
CID 66161237
N-[(2-bromo-5-chlorophenyl)methyl]-4-methylaniline
CID 66160642
6-bromo-N-[(2-bromo-5-chlorophenyl)methyl]naphthalen-2-amine
CID 81265976
2-[4-[(2,5-dichlorophenyl)methylamino]phenyl]ethanol
CID 103845164
4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-3-methoxyaniline
CID 82857973
N-(4-bromo-3-iodophenyl)-2,5-dichlorobenzamide
CID 114259361
3-(chloromethyl)-N-[(2,5-dichlorophenyl)methyl]aniline
CID 65318262
N-[(2-bromo-5-chlorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 66158601
N-[4-[(2-bromo-5-chlorophenyl)methylamino]phenyl]methanesulfonamide
CID 66159928

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2,5-dichlorophenyl)methyl]-3-iodoaniline?
The IUPAC name of 4-bromo-N-[(2,5-dichlorophenyl)methyl]-3-iodoaniline (CID 114259513) is 4-bromo-N-[(2,5-dichlorophenyl)methyl]-3-iodoaniline.
What is the SMILES notation for 4-bromo-N-[(2,5-dichlorophenyl)methyl]-3-iodoaniline?
The canonical SMILES for 4-bromo-N-[(2,5-dichlorophenyl)methyl]-3-iodoaniline is Clc1ccc(Cl)c(CNc2ccc(Br)c(I)c2)c1.
What is the InChIKey of 4-bromo-N-[(2,5-dichlorophenyl)methyl]-3-iodoaniline?
The InChIKey is AYIXJBMEXUWEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrCl2IN/c14-11-3-2-10(6-13(11)17)18-7-8-5-9(15)1-4-12(8)16/h1-6,18H,7H2.
What are the key properties of 4-bromo-N-[(2,5-dichlorophenyl)methyl]-3-iodoaniline?
4-bromo-N-[(2,5-dichlorophenyl)methyl]-3-iodoaniline has a molecular weight of 456.94 g/mol, XLogP of 5.97, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2,5-dichlorophenyl)methyl]-3-iodoaniline is sourced from PubChem (CID 114259513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).