4-[2-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]pyridine

C19H26ClN — CID 79998455

IUPAC4-[2-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]pyridine
SMILESCC12CC3CC(C)(C1)CC(C(Cl)Cc1ccncc1)(C3)C2
InChIInChI=1S/C19H26ClN/c1-17-8-15-9-18(2,11-17)13-19(10-15,12-17)16(20)7-14-3-5-21-6-4-14/h3-6,15-16H,7-13H2,1-2H3
InChIKeyBRNVJIMOEAJAMS-UHFFFAOYSA-N
MW303.88 g/mol
LogP5.23
Rot. Bonds3

About 4-[2-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]pyridine

4-[2-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]pyridine (PubChem CID 79998455) has the molecular formula C19H26ClN and a molecular weight of 303.88 g/mol. Its IUPAC name is 4-[2-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]pyridine.

Molecular Properties

Compound Name4-[2-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]pyridine
PubChem CID79998455
Molecular FormulaC19H26ClN
Molecular Weight303.88 g/mol
Exact Mass303.18
IUPAC Name4-[2-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]pyridine
SMILESCC12CC3CC(C)(C1)CC(C(Cl)Cc1ccncc1)(C3)C2
InChIInChI=1S/C19H26ClN/c1-17-8-15-9-18(2,11-17)13-19(10-15,12-17)16(20)7-14-3-5-21-6-4-14/h3-6,15-16H,7-13H2,1-2H3
InChIKeyBRNVJIMOEAJAMS-UHFFFAOYSA-N
XLogP5.23
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.88
LogP ≤ 55.23
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-[2-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]pyridine?
The IUPAC name of 4-[2-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]pyridine (CID 79998455) is 4-[2-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]pyridine.
What is the SMILES notation for 4-[2-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]pyridine?
The canonical SMILES for 4-[2-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]pyridine is CC12CC3CC(C)(C1)CC(C(Cl)Cc1ccncc1)(C3)C2.
What is the InChIKey of 4-[2-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]pyridine?
The InChIKey is BRNVJIMOEAJAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN/c1-17-8-15-9-18(2,11-17)13-19(10-15,12-17)16(20)7-14-3-5-21-6-4-14/h3-6,15-16H,7-13H2,1-2H3.
What are the key properties of 4-[2-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]pyridine?
4-[2-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]pyridine has a molecular weight of 303.88 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]pyridine is sourced from PubChem (CID 79998455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).