2-[1-[(4-iodophenyl)methyl]pyrrol-2-yl]ethanamine

C13H15IN2 — CID 66404442

IUPAC2-[1-[(4-iodophenyl)methyl]pyrrol-2-yl]ethanamine
SMILESNCCc1cccn1Cc1ccc(I)cc1
InChIInChI=1S/C13H15IN2/c14-12-5-3-11(4-6-12)10-16-9-1-2-13(16)7-8-15/h1-6,9H,7-8,10,15H2
InChIKeyTZJCGSVPWJZUSK-UHFFFAOYSA-N
MW326.18 g/mol
LogP2.64
Rot. Bonds4

About 2-[1-[(4-iodophenyl)methyl]pyrrol-2-yl]ethanamine

2-[1-[(4-iodophenyl)methyl]pyrrol-2-yl]ethanamine (PubChem CID 66404442) has the molecular formula C13H15IN2 and a molecular weight of 326.18 g/mol. Its IUPAC name is 2-[1-[(4-iodophenyl)methyl]pyrrol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[1-[(4-iodophenyl)methyl]pyrrol-2-yl]ethanamine
PubChem CID66404442
Molecular FormulaC13H15IN2
Molecular Weight326.18 g/mol
Exact Mass326.03
IUPAC Name2-[1-[(4-iodophenyl)methyl]pyrrol-2-yl]ethanamine
SMILESNCCc1cccn1Cc1ccc(I)cc1
InChIInChI=1S/C13H15IN2/c14-12-5-3-11(4-6-12)10-16-9-1-2-13(16)7-8-15/h1-6,9H,7-8,10,15H2
InChIKeyTZJCGSVPWJZUSK-UHFFFAOYSA-N
XLogP2.64
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-iodophenyl)methyl]pyrrol-2-yl]ethanamine?
The IUPAC name of 2-[1-[(4-iodophenyl)methyl]pyrrol-2-yl]ethanamine (CID 66404442) is 2-[1-[(4-iodophenyl)methyl]pyrrol-2-yl]ethanamine.
What is the SMILES notation for 2-[1-[(4-iodophenyl)methyl]pyrrol-2-yl]ethanamine?
The canonical SMILES for 2-[1-[(4-iodophenyl)methyl]pyrrol-2-yl]ethanamine is NCCc1cccn1Cc1ccc(I)cc1.
What is the InChIKey of 2-[1-[(4-iodophenyl)methyl]pyrrol-2-yl]ethanamine?
The InChIKey is TZJCGSVPWJZUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2/c14-12-5-3-11(4-6-12)10-16-9-1-2-13(16)7-8-15/h1-6,9H,7-8,10,15H2.
What are the key properties of 2-[1-[(4-iodophenyl)methyl]pyrrol-2-yl]ethanamine?
2-[1-[(4-iodophenyl)methyl]pyrrol-2-yl]ethanamine has a molecular weight of 326.18 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-iodophenyl)methyl]pyrrol-2-yl]ethanamine is sourced from PubChem (CID 66404442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).