2-(3-chloro-4-methylphenyl)-N-iodo-2-(4-pyridin-4-ylphenyl)ethanamine

C20H18ClIN2 — CID 143373828

IUPAC2-(3-chloro-4-methylphenyl)-N-iodo-2-(4-pyridin-4-ylphenyl)ethanamine
SMILESCc1ccc(C(CNI)c2ccc(-c3ccncc3)cc2)cc1Cl
InChIInChI=1S/C20H18ClIN2/c1-14-2-3-18(12-20(14)21)19(13-24-22)17-6-4-15(5-7-17)16-8-10-23-11-9-16/h2-12,19,24H,13H2,1H3
InChIKeyMGEQENYQSFZBLY-UHFFFAOYSA-N
MW448.74 g/mol
LogP5.78
Rot. Bonds5

About 2-(3-chloro-4-methylphenyl)-N-iodo-2-(4-pyridin-4-ylphenyl)ethanamine

2-(3-chloro-4-methylphenyl)-N-iodo-2-(4-pyridin-4-ylphenyl)ethanamine (PubChem CID 143373828) has the molecular formula C20H18ClIN2 and a molecular weight of 448.74 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-N-iodo-2-(4-pyridin-4-ylphenyl)ethanamine.

Molecular Properties

Compound Name2-(3-chloro-4-methylphenyl)-N-iodo-2-(4-pyridin-4-ylphenyl)ethanamine
PubChem CID143373828
Molecular FormulaC20H18ClIN2
Molecular Weight448.74 g/mol
Exact Mass448.02
IUPAC Name2-(3-chloro-4-methylphenyl)-N-iodo-2-(4-pyridin-4-ylphenyl)ethanamine
SMILESCc1ccc(C(CNI)c2ccc(-c3ccncc3)cc2)cc1Cl
InChIInChI=1S/C20H18ClIN2/c1-14-2-3-18(12-20(14)21)19(13-24-22)17-6-4-15(5-7-17)16-8-10-23-11-9-16/h2-12,19,24H,13H2,1H3
InChIKeyMGEQENYQSFZBLY-UHFFFAOYSA-N
XLogP5.78
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.74
LogP ≤ 55.78
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-(3-chloro-4-methylphenyl)-N-iodo-2-(4-pyridin-4-ylphenyl)ethanamine?
The IUPAC name of 2-(3-chloro-4-methylphenyl)-N-iodo-2-(4-pyridin-4-ylphenyl)ethanamine (CID 143373828) is 2-(3-chloro-4-methylphenyl)-N-iodo-2-(4-pyridin-4-ylphenyl)ethanamine.
What is the SMILES notation for 2-(3-chloro-4-methylphenyl)-N-iodo-2-(4-pyridin-4-ylphenyl)ethanamine?
The canonical SMILES for 2-(3-chloro-4-methylphenyl)-N-iodo-2-(4-pyridin-4-ylphenyl)ethanamine is Cc1ccc(C(CNI)c2ccc(-c3ccncc3)cc2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylphenyl)-N-iodo-2-(4-pyridin-4-ylphenyl)ethanamine?
The InChIKey is MGEQENYQSFZBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClIN2/c1-14-2-3-18(12-20(14)21)19(13-24-22)17-6-4-15(5-7-17)16-8-10-23-11-9-16/h2-12,19,24H,13H2,1H3.
What are the key properties of 2-(3-chloro-4-methylphenyl)-N-iodo-2-(4-pyridin-4-ylphenyl)ethanamine?
2-(3-chloro-4-methylphenyl)-N-iodo-2-(4-pyridin-4-ylphenyl)ethanamine has a molecular weight of 448.74 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylphenyl)-N-iodo-2-(4-pyridin-4-ylphenyl)ethanamine is sourced from PubChem (CID 143373828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).