N-[(6-bromo-2-pyridinyl)methyl]-3-iodo-4-methylaniline

C13H12BrIN2 — CID 112582027

IUPACN-[(6-bromo-2-pyridinyl)methyl]-3-iodo-4-methylaniline
SMILESCc1ccc(NCc2cccc(Br)n2)cc1I
InChIInChI=1S/C13H12BrIN2/c1-9-5-6-10(7-12(9)15)16-8-11-3-2-4-13(14)17-11/h2-7,16H,8H2,1H3
InChIKeyWYBKNZFTWYNSHC-UHFFFAOYSA-N
MW403.06 g/mol
LogP4.37
Rot. Bonds3

About N-[(6-bromo-2-pyridinyl)methyl]-3-iodo-4-methylaniline

N-[(6-bromo-2-pyridinyl)methyl]-3-iodo-4-methylaniline (PubChem CID 112582027) has the molecular formula C13H12BrIN2 and a molecular weight of 403.06 g/mol. Its IUPAC name is N-[(6-bromo-2-pyridinyl)methyl]-3-iodo-4-methylaniline.

Molecular Properties

Compound NameN-[(6-bromo-2-pyridinyl)methyl]-3-iodo-4-methylaniline
PubChem CID112582027
Molecular FormulaC13H12BrIN2
Molecular Weight403.06 g/mol
Exact Mass401.92
IUPAC NameN-[(6-bromo-2-pyridinyl)methyl]-3-iodo-4-methylaniline
SMILESCc1ccc(NCc2cccc(Br)n2)cc1I
InChIInChI=1S/C13H12BrIN2/c1-9-5-6-10(7-12(9)15)16-8-11-3-2-4-13(14)17-11/h2-7,16H,8H2,1H3
InChIKeyWYBKNZFTWYNSHC-UHFFFAOYSA-N
XLogP4.37
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.06
LogP ≤ 54.37
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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Related Compounds

N-[(6-bromo-2-pyridinyl)methyl]-4-iodoaniline
CID 112581894
N-[(6-bromo-2-pyridinyl)methyl]-4-methyl-3-(tetrazol-1-yl)aniline
CID 115938074
N-[(6-bromo-2-pyridinyl)methyl]-4-propan-2-ylaniline
CID 112581739
N-[(6-bromo-2-pyridinyl)methyl]-3-chloro-4-methoxyaniline
CID 112581707
N-[(6-bromo-2-pyridinyl)methyl]-3,5-dichloroaniline
CID 112581737
N-[4-[(6-bromo-2-pyridinyl)methylamino]phenyl]acetamide
CID 112581693
N-[(6-bromo-2-pyridinyl)methyl]-3-ethoxyaniline
CID 112582167
N-[(6-bromo-2-pyridinyl)methyl]-3-[(dimethylamino)methyl]aniline
CID 112581995
N-[(6-bromo-2-pyridinyl)methyl]-1,3-dihydro-2-benzofuran-5-amine
CID 113357969
N-[(3-bromo-4-methylphenyl)methyl]-3-iodo-4-methylaniline
CID 105401249
3-[(6-bromo-2-pyridinyl)methylamino]-N-methylbenzenesulfonamide
CID 115937915
4-[(6-bromo-2-pyridinyl)methylamino]benzonitrile
CID 112581776

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-3-iodo-4-methylaniline?
The IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-3-iodo-4-methylaniline (CID 112582027) is N-[(6-bromo-2-pyridinyl)methyl]-3-iodo-4-methylaniline.
What is the SMILES notation for N-[(6-bromo-2-pyridinyl)methyl]-3-iodo-4-methylaniline?
The canonical SMILES for N-[(6-bromo-2-pyridinyl)methyl]-3-iodo-4-methylaniline is Cc1ccc(NCc2cccc(Br)n2)cc1I.
What is the InChIKey of N-[(6-bromo-2-pyridinyl)methyl]-3-iodo-4-methylaniline?
The InChIKey is WYBKNZFTWYNSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrIN2/c1-9-5-6-10(7-12(9)15)16-8-11-3-2-4-13(14)17-11/h2-7,16H,8H2,1H3.
What are the key properties of N-[(6-bromo-2-pyridinyl)methyl]-3-iodo-4-methylaniline?
N-[(6-bromo-2-pyridinyl)methyl]-3-iodo-4-methylaniline has a molecular weight of 403.06 g/mol, XLogP of 4.37, 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]-3-iodo-4-methylaniline is sourced from PubChem (CID 112582027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).