6-[4-(2-iodopropyl)phenyl]-2-methyl-3-propan-2-ylpyridine

C18H22IN — CID 145310561

IUPAC6-[4-(2-iodopropyl)phenyl]-2-methyl-3-propan-2-ylpyridine
SMILESCc1nc(-c2ccc(CC(C)I)cc2)ccc1C(C)C
InChIInChI=1S/C18H22IN/c1-12(2)17-9-10-18(20-14(17)4)16-7-5-15(6-8-16)11-13(3)19/h5-10,12-13H,11H2,1-4H3
InChIKeyXNRIGIUKUKRXOC-UHFFFAOYSA-N
MW379.29 g/mol
LogP5.55
Rot. Bonds4

About 6-[4-(2-iodopropyl)phenyl]-2-methyl-3-propan-2-ylpyridine

6-[4-(2-iodopropyl)phenyl]-2-methyl-3-propan-2-ylpyridine (PubChem CID 145310561) has the molecular formula C18H22IN and a molecular weight of 379.29 g/mol. Its IUPAC name is 6-[4-(2-iodopropyl)phenyl]-2-methyl-3-propan-2-ylpyridine.

Molecular Properties

Compound Name6-[4-(2-iodopropyl)phenyl]-2-methyl-3-propan-2-ylpyridine
PubChem CID145310561
Molecular FormulaC18H22IN
Molecular Weight379.29 g/mol
Exact Mass379.08
IUPAC Name6-[4-(2-iodopropyl)phenyl]-2-methyl-3-propan-2-ylpyridine
SMILESCc1nc(-c2ccc(CC(C)I)cc2)ccc1C(C)C
InChIInChI=1S/C18H22IN/c1-12(2)17-9-10-18(20-14(17)4)16-7-5-15(6-8-16)11-13(3)19/h5-10,12-13H,11H2,1-4H3
InChIKeyXNRIGIUKUKRXOC-UHFFFAOYSA-N
XLogP5.55
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.29
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-iodopropyl)phenyl]-2-methyl-3-propan-2-ylpyridine?
The IUPAC name of 6-[4-(2-iodopropyl)phenyl]-2-methyl-3-propan-2-ylpyridine (CID 145310561) is 6-[4-(2-iodopropyl)phenyl]-2-methyl-3-propan-2-ylpyridine.
What is the SMILES notation for 6-[4-(2-iodopropyl)phenyl]-2-methyl-3-propan-2-ylpyridine?
The canonical SMILES for 6-[4-(2-iodopropyl)phenyl]-2-methyl-3-propan-2-ylpyridine is Cc1nc(-c2ccc(CC(C)I)cc2)ccc1C(C)C.
What is the InChIKey of 6-[4-(2-iodopropyl)phenyl]-2-methyl-3-propan-2-ylpyridine?
The InChIKey is XNRIGIUKUKRXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22IN/c1-12(2)17-9-10-18(20-14(17)4)16-7-5-15(6-8-16)11-13(3)19/h5-10,12-13H,11H2,1-4H3.
What are the key properties of 6-[4-(2-iodopropyl)phenyl]-2-methyl-3-propan-2-ylpyridine?
6-[4-(2-iodopropyl)phenyl]-2-methyl-3-propan-2-ylpyridine has a molecular weight of 379.29 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-iodopropyl)phenyl]-2-methyl-3-propan-2-ylpyridine is sourced from PubChem (CID 145310561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).