4-iodo-N-(1H-pyrrol-2-ylmethyl)aniline

C11H11IN2 — CID 62329060

IUPAC4-iodo-N-(1H-pyrrol-2-ylmethyl)aniline
SMILESIc1ccc(NCc2ccc[nH]2)cc1
InChIInChI=1S/C11H11IN2/c12-9-3-5-10(6-4-9)14-8-11-2-1-7-13-11/h1-7,13-14H,8H2
InChIKeyBLNGMXFWUPHKTE-UHFFFAOYSA-N
MW298.13 g/mol
LogP3.23
Rot. Bonds3

About 4-iodo-N-(1H-pyrrol-2-ylmethyl)aniline

4-iodo-N-(1H-pyrrol-2-ylmethyl)aniline (PubChem CID 62329060) has the molecular formula C11H11IN2 and a molecular weight of 298.13 g/mol. Its IUPAC name is 4-iodo-N-(1H-pyrrol-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-iodo-N-(1H-pyrrol-2-ylmethyl)aniline
PubChem CID62329060
Molecular FormulaC11H11IN2
Molecular Weight298.13 g/mol
Exact Mass298.00
IUPAC Name4-iodo-N-(1H-pyrrol-2-ylmethyl)aniline
SMILESIc1ccc(NCc2ccc[nH]2)cc1
InChIInChI=1S/C11H11IN2/c12-9-3-5-10(6-4-9)14-8-11-2-1-7-13-11/h1-7,13-14H,8H2
InChIKeyBLNGMXFWUPHKTE-UHFFFAOYSA-N
XLogP3.23
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.13
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-(1H-pyrrol-2-ylmethyl)aniline?
The IUPAC name of 4-iodo-N-(1H-pyrrol-2-ylmethyl)aniline (CID 62329060) is 4-iodo-N-(1H-pyrrol-2-ylmethyl)aniline.
What is the SMILES notation for 4-iodo-N-(1H-pyrrol-2-ylmethyl)aniline?
The canonical SMILES for 4-iodo-N-(1H-pyrrol-2-ylmethyl)aniline is Ic1ccc(NCc2ccc[nH]2)cc1.
What is the InChIKey of 4-iodo-N-(1H-pyrrol-2-ylmethyl)aniline?
The InChIKey is BLNGMXFWUPHKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN2/c12-9-3-5-10(6-4-9)14-8-11-2-1-7-13-11/h1-7,13-14H,8H2.
What are the key properties of 4-iodo-N-(1H-pyrrol-2-ylmethyl)aniline?
4-iodo-N-(1H-pyrrol-2-ylmethyl)aniline has a molecular weight of 298.13 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-(1H-pyrrol-2-ylmethyl)aniline is sourced from PubChem (CID 62329060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).