4-[1-(1-adamantyl)-1-bromopropan-2-yl]pyridine

C18H24BrN — CID 66454386

IUPAC4-[1-(1-adamantyl)-1-bromopropan-2-yl]pyridine
SMILESCC(c1ccncc1)C(Br)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H24BrN/c1-12(16-2-4-20-5-3-16)17(19)18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,12-15,17H,6-11H2,1H3
InChIKeyBLBKRYNRVSZJHT-UHFFFAOYSA-N
MW334.30 g/mol
LogP5.16
Rot. Bonds3

About 4-[1-(1-adamantyl)-1-bromopropan-2-yl]pyridine

4-[1-(1-adamantyl)-1-bromopropan-2-yl]pyridine (PubChem CID 66454386) has the molecular formula C18H24BrN and a molecular weight of 334.30 g/mol. Its IUPAC name is 4-[1-(1-adamantyl)-1-bromopropan-2-yl]pyridine.

Molecular Properties

Compound Name4-[1-(1-adamantyl)-1-bromopropan-2-yl]pyridine
PubChem CID66454386
Molecular FormulaC18H24BrN
Molecular Weight334.30 g/mol
Exact Mass333.11
IUPAC Name4-[1-(1-adamantyl)-1-bromopropan-2-yl]pyridine
SMILESCC(c1ccncc1)C(Br)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H24BrN/c1-12(16-2-4-20-5-3-16)17(19)18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,12-15,17H,6-11H2,1H3
InChIKeyBLBKRYNRVSZJHT-UHFFFAOYSA-N
XLogP5.16
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.30
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-adamantyl)-1-bromopropan-2-yl]pyridine?
The IUPAC name of 4-[1-(1-adamantyl)-1-bromopropan-2-yl]pyridine (CID 66454386) is 4-[1-(1-adamantyl)-1-bromopropan-2-yl]pyridine.
What is the SMILES notation for 4-[1-(1-adamantyl)-1-bromopropan-2-yl]pyridine?
The canonical SMILES for 4-[1-(1-adamantyl)-1-bromopropan-2-yl]pyridine is CC(c1ccncc1)C(Br)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[1-(1-adamantyl)-1-bromopropan-2-yl]pyridine?
The InChIKey is BLBKRYNRVSZJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN/c1-12(16-2-4-20-5-3-16)17(19)18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,12-15,17H,6-11H2,1H3.
What are the key properties of 4-[1-(1-adamantyl)-1-bromopropan-2-yl]pyridine?
4-[1-(1-adamantyl)-1-bromopropan-2-yl]pyridine has a molecular weight of 334.30 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-adamantyl)-1-bromopropan-2-yl]pyridine is sourced from PubChem (CID 66454386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).