N-[(6-bromo-2-pyridinyl)methyl]-4-iodoaniline

C12H10BrIN2 — CID 112581894

IUPACN-[(6-bromo-2-pyridinyl)methyl]-4-iodoaniline
SMILESBrc1cccc(CNc2ccc(I)cc2)n1
InChIInChI=1S/C12H10BrIN2/c13-12-3-1-2-11(16-12)8-15-10-6-4-9(14)5-7-10/h1-7,15H,8H2
InChIKeyTXEHMIJZWGFUSJ-UHFFFAOYSA-N
MW389.03 g/mol
LogP4.06
Rot. Bonds3

About N-[(6-bromo-2-pyridinyl)methyl]-4-iodoaniline

N-[(6-bromo-2-pyridinyl)methyl]-4-iodoaniline (PubChem CID 112581894) has the molecular formula C12H10BrIN2 and a molecular weight of 389.03 g/mol. Its IUPAC name is N-[(6-bromo-2-pyridinyl)methyl]-4-iodoaniline.

Molecular Properties

Compound NameN-[(6-bromo-2-pyridinyl)methyl]-4-iodoaniline
PubChem CID112581894
Molecular FormulaC12H10BrIN2
Molecular Weight389.03 g/mol
Exact Mass387.91
IUPAC NameN-[(6-bromo-2-pyridinyl)methyl]-4-iodoaniline
SMILESBrc1cccc(CNc2ccc(I)cc2)n1
InChIInChI=1S/C12H10BrIN2/c13-12-3-1-2-11(16-12)8-15-10-6-4-9(14)5-7-10/h1-7,15H,8H2
InChIKeyTXEHMIJZWGFUSJ-UHFFFAOYSA-N
XLogP4.06
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.03
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-4-iodoaniline?
The IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-4-iodoaniline (CID 112581894) is N-[(6-bromo-2-pyridinyl)methyl]-4-iodoaniline.
What is the SMILES notation for N-[(6-bromo-2-pyridinyl)methyl]-4-iodoaniline?
The canonical SMILES for N-[(6-bromo-2-pyridinyl)methyl]-4-iodoaniline is Brc1cccc(CNc2ccc(I)cc2)n1.
What is the InChIKey of N-[(6-bromo-2-pyridinyl)methyl]-4-iodoaniline?
The InChIKey is TXEHMIJZWGFUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrIN2/c13-12-3-1-2-11(16-12)8-15-10-6-4-9(14)5-7-10/h1-7,15H,8H2.
What are the key properties of N-[(6-bromo-2-pyridinyl)methyl]-4-iodoaniline?
N-[(6-bromo-2-pyridinyl)methyl]-4-iodoaniline has a molecular weight of 389.03 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2-pyridinyl)methyl]-4-iodoaniline is sourced from PubChem (CID 112581894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).