4-bromo-N-(1-cyclopenta-1,3-dien-1-ylethyl)aniline;cyclopenta-1,3-diene;iron(2+)

C18H18BrFeN — CID 139238388

IUPAC4-bromo-N-(1-cyclopenta-1,3-dien-1-ylethyl)aniline;cyclopenta-1,3-diene;iron(2+)
SMILESCC(Nc1ccc(Br)cc1)c1ccc[cH-]1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C13H13BrN.C5H5.Fe/c1-10(11-4-2-3-5-11)15-13-8-6-12(14)7-9-13;1-2-4-5-3-1;/h2-10,15H,1H3;1-5H;/q2*-1;+2
InChIKeyGEEUUARKFPSISA-UHFFFAOYSA-N
MW384.10 g/mol
LogP5.74
Rot. Bonds3

About 4-bromo-N-(1-cyclopenta-1,3-dien-1-ylethyl)aniline;cyclopenta-1,3-diene;iron(2+)

4-bromo-N-(1-cyclopenta-1,3-dien-1-ylethyl)aniline;cyclopenta-1,3-diene;iron(2+) (PubChem CID 139238388) has the molecular formula C18H18BrFeN and a molecular weight of 384.10 g/mol. Its IUPAC name is 4-bromo-N-(1-cyclopenta-1,3-dien-1-ylethyl)aniline;cyclopenta-1,3-diene;iron(2+).

Molecular Properties

Compound Name4-bromo-N-(1-cyclopenta-1,3-dien-1-ylethyl)aniline;cyclopenta-1,3-diene;iron(2+)
PubChem CID139238388
Molecular FormulaC18H18BrFeN
Molecular Weight384.10 g/mol
Exact Mass383.00
IUPAC Name4-bromo-N-(1-cyclopenta-1,3-dien-1-ylethyl)aniline;cyclopenta-1,3-diene;iron(2+)
SMILESCC(Nc1ccc(Br)cc1)c1ccc[cH-]1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C13H13BrN.C5H5.Fe/c1-10(11-4-2-3-5-11)15-13-8-6-12(14)7-9-13;1-2-4-5-3-1;/h2-10,15H,1H3;1-5H;/q2*-1;+2
InChIKeyGEEUUARKFPSISA-UHFFFAOYSA-N
XLogP5.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.10
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-cyclopenta-1,3-dien-1-ylethyl)aniline;cyclopenta-1,3-diene;iron(2+)?
The IUPAC name of 4-bromo-N-(1-cyclopenta-1,3-dien-1-ylethyl)aniline;cyclopenta-1,3-diene;iron(2+) (CID 139238388) is 4-bromo-N-(1-cyclopenta-1,3-dien-1-ylethyl)aniline;cyclopenta-1,3-diene;iron(2+).
What is the SMILES notation for 4-bromo-N-(1-cyclopenta-1,3-dien-1-ylethyl)aniline;cyclopenta-1,3-diene;iron(2+)?
The canonical SMILES for 4-bromo-N-(1-cyclopenta-1,3-dien-1-ylethyl)aniline;cyclopenta-1,3-diene;iron(2+) is CC(Nc1ccc(Br)cc1)c1ccc[cH-]1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of 4-bromo-N-(1-cyclopenta-1,3-dien-1-ylethyl)aniline;cyclopenta-1,3-diene;iron(2+)?
The InChIKey is GEEUUARKFPSISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN.C5H5.Fe/c1-10(11-4-2-3-5-11)15-13-8-6-12(14)7-9-13;1-2-4-5-3-1;/h2-10,15H,1H3;1-5H;/q2*-1;+2.
What are the key properties of 4-bromo-N-(1-cyclopenta-1,3-dien-1-ylethyl)aniline;cyclopenta-1,3-diene;iron(2+)?
4-bromo-N-(1-cyclopenta-1,3-dien-1-ylethyl)aniline;cyclopenta-1,3-diene;iron(2+) has a molecular weight of 384.10 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-cyclopenta-1,3-dien-1-ylethyl)aniline;cyclopenta-1,3-diene;iron(2+) is sourced from PubChem (CID 139238388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).