2-[2-(1H-imidazol-5-yl)phenyl]-N-iodo-N-methylethanamine

C12H14IN3 — CID 147026086

IUPAC2-[2-(1H-imidazol-5-yl)phenyl]-N-iodo-N-methylethanamine
SMILESCN(I)CCc1ccccc1-c1cnc[nH]1
InChIInChI=1S/C12H14IN3/c1-16(13)7-6-10-4-2-3-5-11(10)12-8-14-9-15-12/h2-5,8-9H,6-7H2,1H3,(H,14,15)
InChIKeyAWRITQZCICSTDR-UHFFFAOYSA-N
MW327.17 g/mol
LogP2.90
Rot. Bonds4

About 2-[2-(1H-imidazol-5-yl)phenyl]-N-iodo-N-methylethanamine

2-[2-(1H-imidazol-5-yl)phenyl]-N-iodo-N-methylethanamine (PubChem CID 147026086) has the molecular formula C12H14IN3 and a molecular weight of 327.17 g/mol. Its IUPAC name is 2-[2-(1H-imidazol-5-yl)phenyl]-N-iodo-N-methylethanamine.

Molecular Properties

Compound Name2-[2-(1H-imidazol-5-yl)phenyl]-N-iodo-N-methylethanamine
PubChem CID147026086
Molecular FormulaC12H14IN3
Molecular Weight327.17 g/mol
Exact Mass327.02
IUPAC Name2-[2-(1H-imidazol-5-yl)phenyl]-N-iodo-N-methylethanamine
SMILESCN(I)CCc1ccccc1-c1cnc[nH]1
InChIInChI=1S/C12H14IN3/c1-16(13)7-6-10-4-2-3-5-11(10)12-8-14-9-15-12/h2-5,8-9H,6-7H2,1H3,(H,14,15)
InChIKeyAWRITQZCICSTDR-UHFFFAOYSA-N
XLogP2.90
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-imidazol-5-yl)phenyl]-N-iodo-N-methylethanamine?
The IUPAC name of 2-[2-(1H-imidazol-5-yl)phenyl]-N-iodo-N-methylethanamine (CID 147026086) is 2-[2-(1H-imidazol-5-yl)phenyl]-N-iodo-N-methylethanamine.
What is the SMILES notation for 2-[2-(1H-imidazol-5-yl)phenyl]-N-iodo-N-methylethanamine?
The canonical SMILES for 2-[2-(1H-imidazol-5-yl)phenyl]-N-iodo-N-methylethanamine is CN(I)CCc1ccccc1-c1cnc[nH]1.
What is the InChIKey of 2-[2-(1H-imidazol-5-yl)phenyl]-N-iodo-N-methylethanamine?
The InChIKey is AWRITQZCICSTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN3/c1-16(13)7-6-10-4-2-3-5-11(10)12-8-14-9-15-12/h2-5,8-9H,6-7H2,1H3,(H,14,15).
What are the key properties of 2-[2-(1H-imidazol-5-yl)phenyl]-N-iodo-N-methylethanamine?
2-[2-(1H-imidazol-5-yl)phenyl]-N-iodo-N-methylethanamine has a molecular weight of 327.17 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-imidazol-5-yl)phenyl]-N-iodo-N-methylethanamine is sourced from PubChem (CID 147026086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).