2,4-dibromo-N-[1-(4-iodophenyl)ethyl]aniline

C14H12Br2IN — CID 43780861

IUPAC2,4-dibromo-N-[1-(4-iodophenyl)ethyl]aniline
SMILESCC(Nc1ccc(Br)cc1Br)c1ccc(I)cc1
InChIInChI=1S/C14H12Br2IN/c1-9(10-2-5-12(17)6-3-10)18-14-7-4-11(15)8-13(14)16/h2-9,18H,1H3
InChIKeyMLEJJZWZHANCQL-UHFFFAOYSA-N
MW480.97 g/mol
LogP5.99
Rot. Bonds3

About 2,4-dibromo-N-[1-(4-iodophenyl)ethyl]aniline

2,4-dibromo-N-[1-(4-iodophenyl)ethyl]aniline (PubChem CID 43780861) has the molecular formula C14H12Br2IN and a molecular weight of 480.97 g/mol. Its IUPAC name is 2,4-dibromo-N-[1-(4-iodophenyl)ethyl]aniline.

Molecular Properties

Compound Name2,4-dibromo-N-[1-(4-iodophenyl)ethyl]aniline
PubChem CID43780861
Molecular FormulaC14H12Br2IN
Molecular Weight480.97 g/mol
Exact Mass478.84
IUPAC Name2,4-dibromo-N-[1-(4-iodophenyl)ethyl]aniline
SMILESCC(Nc1ccc(Br)cc1Br)c1ccc(I)cc1
InChIInChI=1S/C14H12Br2IN/c1-9(10-2-5-12(17)6-3-10)18-14-7-4-11(15)8-13(14)16/h2-9,18H,1H3
InChIKeyMLEJJZWZHANCQL-UHFFFAOYSA-N
XLogP5.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.97
LogP ≤ 55.99
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

2,4-dibromo-N-[1-(4-bromophenyl)ethyl]aniline
CID 43683094
2,4-dibromo-N-[1-(4-tert-butylphenyl)ethyl]aniline
CID 63427633
2,4-dibromo-N-[1-(3,4-dichlorophenyl)ethyl]aniline
CID 43683136
2-chloro-4-iodo-N-[1-(4-iodophenyl)ethyl]aniline
CID 43788776
3-bromo-4-[1-(4-bromophenyl)ethylamino]benzoic acid
CID 82801715
N-[1-(4-bromophenyl)ethyl]-4-iodo-2-nitroaniline
CID 66065478
2-bromo-N-[1-(4-fluorophenyl)ethyl]-5-iodoaniline
CID 114258705
2,4-dibromo-N-[1-(3-methoxyphenyl)ethyl]aniline
CID 43683196
4-bromo-2-chloro-N-[1-(4-chlorophenyl)ethyl]aniline
CID 43347291
3-N-(2,4-dibromophenyl)butane-2,3-diamine
CID 126982948
4-[1-(2-bromo-4-methylanilino)ethyl]phenol
CID 43191244
2,4-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43226882

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-[1-(4-iodophenyl)ethyl]aniline?
The IUPAC name of 2,4-dibromo-N-[1-(4-iodophenyl)ethyl]aniline (CID 43780861) is 2,4-dibromo-N-[1-(4-iodophenyl)ethyl]aniline.
What is the SMILES notation for 2,4-dibromo-N-[1-(4-iodophenyl)ethyl]aniline?
The canonical SMILES for 2,4-dibromo-N-[1-(4-iodophenyl)ethyl]aniline is CC(Nc1ccc(Br)cc1Br)c1ccc(I)cc1.
What is the InChIKey of 2,4-dibromo-N-[1-(4-iodophenyl)ethyl]aniline?
The InChIKey is MLEJJZWZHANCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2IN/c1-9(10-2-5-12(17)6-3-10)18-14-7-4-11(15)8-13(14)16/h2-9,18H,1H3.
What are the key properties of 2,4-dibromo-N-[1-(4-iodophenyl)ethyl]aniline?
2,4-dibromo-N-[1-(4-iodophenyl)ethyl]aniline has a molecular weight of 480.97 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-[1-(4-iodophenyl)ethyl]aniline is sourced from PubChem (CID 43780861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).