1-N-(2-bromo-4-iodophenyl)-3-methylbenzene-1,2-diamine

C13H12BrIN2 — CID 114258586

IUPAC1-N-(2-bromo-4-iodophenyl)-3-methylbenzene-1,2-diamine
SMILESCc1cccc(Nc2ccc(I)cc2Br)c1N
InChIInChI=1S/C13H12BrIN2/c1-8-3-2-4-12(13(8)16)17-11-6-5-9(15)7-10(11)14/h2-7,17H,16H2,1H3
InChIKeyFUYDNKMPLZIFMV-UHFFFAOYSA-N
MW403.06 g/mol
LogP4.69
Rot. Bonds2

About 1-N-(2-bromo-4-iodophenyl)-3-methylbenzene-1,2-diamine

1-N-(2-bromo-4-iodophenyl)-3-methylbenzene-1,2-diamine (PubChem CID 114258586) has the molecular formula C13H12BrIN2 and a molecular weight of 403.06 g/mol. Its IUPAC name is 1-N-(2-bromo-4-iodophenyl)-3-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(2-bromo-4-iodophenyl)-3-methylbenzene-1,2-diamine
PubChem CID114258586
Molecular FormulaC13H12BrIN2
Molecular Weight403.06 g/mol
Exact Mass401.92
IUPAC Name1-N-(2-bromo-4-iodophenyl)-3-methylbenzene-1,2-diamine
SMILESCc1cccc(Nc2ccc(I)cc2Br)c1N
InChIInChI=1S/C13H12BrIN2/c1-8-3-2-4-12(13(8)16)17-11-6-5-9(15)7-10(11)14/h2-7,17H,16H2,1H3
InChIKeyFUYDNKMPLZIFMV-UHFFFAOYSA-N
XLogP4.69
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.06
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2-bromo-4-iodophenyl)-3-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-(2-bromo-4-iodophenyl)-3-methylbenzene-1,2-diamine (CID 114258586) is 1-N-(2-bromo-4-iodophenyl)-3-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(2-bromo-4-iodophenyl)-3-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(2-bromo-4-iodophenyl)-3-methylbenzene-1,2-diamine is Cc1cccc(Nc2ccc(I)cc2Br)c1N.
What is the InChIKey of 1-N-(2-bromo-4-iodophenyl)-3-methylbenzene-1,2-diamine?
The InChIKey is FUYDNKMPLZIFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrIN2/c1-8-3-2-4-12(13(8)16)17-11-6-5-9(15)7-10(11)14/h2-7,17H,16H2,1H3.
What are the key properties of 1-N-(2-bromo-4-iodophenyl)-3-methylbenzene-1,2-diamine?
1-N-(2-bromo-4-iodophenyl)-3-methylbenzene-1,2-diamine has a molecular weight of 403.06 g/mol, XLogP of 4.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-bromo-4-iodophenyl)-3-methylbenzene-1,2-diamine is sourced from PubChem (CID 114258586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).