1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane

C21H36 — CID 159977923

IUPAC1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane
SMILESCC(C)C12CC(C1)C2.CC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H22.C8H14/c1-9(2)13-6-10-3-11(7-13)5-12(4-10)8-13;1-6(2)8-3-7(4-8)5-8/h9-12H,3-8H2,1-2H3;6-7H,3-5H2,1-2H3
InChIKeyOFJVFXHPWYXOIR-UHFFFAOYSA-N
MW288.52 g/mol
LogP6.30
Rot. Bonds2

About 1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane

1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane (PubChem CID 159977923) has the molecular formula C21H36 and a molecular weight of 288.52 g/mol. Its IUPAC name is 1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane.

Molecular Properties

Compound Name1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane
PubChem CID159977923
Molecular FormulaC21H36
Molecular Weight288.52 g/mol
Exact Mass288.28
IUPAC Name1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane
SMILESCC(C)C12CC(C1)C2.CC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H22.C8H14/c1-9(2)13-6-10-3-11(7-13)5-12(4-10)8-13;1-6(2)8-3-7(4-8)5-8/h9-12H,3-8H2,1-2H3;6-7H,3-5H2,1-2H3
InChIKeyOFJVFXHPWYXOIR-UHFFFAOYSA-N
XLogP6.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.52
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

ethane;1-propan-2-yladamantane;bis(2-propan-2-yladamantane)
CID 160629751
(1R)-1-(1-adamantyl)ethanamine
CID 7048786
1-[(1R)-1-chloroethyl]adamantane
CID 94672919
1-propan-2-yladamantane;2-propan-2-ylbicyclo[2.2.1]heptane;2-propan-2-ylbicyclo[3.2.1]octane;1-propan-2-ylbicyclo[1.1.1]pentane
CID 167643637
1-chloro-3-propan-2-yladamantane;ethane
CID 163421453
(5S,7R)-1-tert-butyl-3-propan-2-yladamantane
CID 11806605
2-(1-adamantyl)propan-1-ol
CID 23623999
1-(1-adamantyl)ethylhydrazine
CID 23008707
1-(1-adamantyl)ethyl-trihydroxysilane
CID 69077254
1-bromo-3,5-di(propan-2-yl)adamantane
CID 22763947
N-[1-(1-adamantyl)ethyl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79352687
(1S)-1-(1-adamantyl)-N-methoxyethanamine
CID 164724198

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane?
The IUPAC name of 1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane (CID 159977923) is 1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane.
What is the SMILES notation for 1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane?
The canonical SMILES for 1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane is CC(C)C12CC(C1)C2.CC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane?
The InChIKey is OFJVFXHPWYXOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22.C8H14/c1-9(2)13-6-10-3-11(7-13)5-12(4-10)8-13;1-6(2)8-3-7(4-8)5-8/h9-12H,3-8H2,1-2H3;6-7H,3-5H2,1-2H3.
What are the key properties of 1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane?
1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane has a molecular weight of 288.52 g/mol, XLogP of 6.30, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane is sourced from PubChem (CID 159977923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).