2-[2-(3,5-dimethyl-1-adamantyl)acetyl]propanedinitrile

C17H22N2O — CID 79986230

IUPAC2-[2-(3,5-dimethyl-1-adamantyl)acetyl]propanedinitrile
SMILESCC12CC3CC(C)(C1)CC(CC(=O)C(C#N)C#N)(C3)C2
InChIInChI=1S/C17H22N2O/c1-15-3-12-4-16(2,9-15)11-17(5-12,10-15)6-14(20)13(7-18)8-19/h12-13H,3-6,9-11H2,1-2H3
InChIKeyRLJRZIRZKJNMIS-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.61
Rot. Bonds3

About 2-[2-(3,5-dimethyl-1-adamantyl)acetyl]propanedinitrile

2-[2-(3,5-dimethyl-1-adamantyl)acetyl]propanedinitrile (PubChem CID 79986230) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 2-[2-(3,5-dimethyl-1-adamantyl)acetyl]propanedinitrile.

Molecular Properties

Compound Name2-[2-(3,5-dimethyl-1-adamantyl)acetyl]propanedinitrile
PubChem CID79986230
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name2-[2-(3,5-dimethyl-1-adamantyl)acetyl]propanedinitrile
SMILESCC12CC3CC(C)(C1)CC(CC(=O)C(C#N)C#N)(C3)C2
InChIInChI=1S/C17H22N2O/c1-15-3-12-4-16(2,9-15)11-17(5-12,10-15)6-14(20)13(7-18)8-19/h12-13H,3-6,9-11H2,1-2H3
InChIKeyRLJRZIRZKJNMIS-UHFFFAOYSA-N
XLogP3.61
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,5-dimethyl-1-adamantyl)acetic acid
CID 4067589
2-(3,5-dimethyl-1-adamantyl)-N-methylacetamide
CID 79986924
N-(2-cyanopropan-2-yl)-2-(3,5-dimethyl-1-adamantyl)acetamide
CID 79989309
1-(3,5-dimethyl-1-adamantyl)-3,3-difluorobutan-2-one
CID 58122773
2-(3,5-dimethyl-1-adamantyl)-N-(2-methylpropyl)acetamide
CID 79986456
1-(3,5-dimethyl-1-adamantyl)-5,5,5-trifluoropentan-2-one
CID 114976593
2-(3,5-dimethyl-1-adamantyl)-N-pent-1-yn-3-ylacetamide
CID 106228055
[(3S,5S)-3,5-dimethyl-1-adamantyl]methanol
CID 98043737
2-(3,5-dimethyl-1-adamantyl)-N-(3-hydroxybutyl)acetamide
CID 79989463
N-(3-aminobutyl)-2-(3,5-dimethyl-1-adamantyl)acetamide
CID 79988209
2-(3,5-dimethyl-1-adamantyl)-N-(3-hydroxycyclobutyl)acetamide
CID 79988578
1-(3,5-dimethyl-1-adamantyl)-3,3-dimethylbutan-2-ol
CID 115796460

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethyl-1-adamantyl)acetyl]propanedinitrile?
The IUPAC name of 2-[2-(3,5-dimethyl-1-adamantyl)acetyl]propanedinitrile (CID 79986230) is 2-[2-(3,5-dimethyl-1-adamantyl)acetyl]propanedinitrile.
What is the SMILES notation for 2-[2-(3,5-dimethyl-1-adamantyl)acetyl]propanedinitrile?
The canonical SMILES for 2-[2-(3,5-dimethyl-1-adamantyl)acetyl]propanedinitrile is CC12CC3CC(C)(C1)CC(CC(=O)C(C#N)C#N)(C3)C2.
What is the InChIKey of 2-[2-(3,5-dimethyl-1-adamantyl)acetyl]propanedinitrile?
The InChIKey is RLJRZIRZKJNMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-15-3-12-4-16(2,9-15)11-17(5-12,10-15)6-14(20)13(7-18)8-19/h12-13H,3-6,9-11H2,1-2H3.
What are the key properties of 2-[2-(3,5-dimethyl-1-adamantyl)acetyl]propanedinitrile?
2-[2-(3,5-dimethyl-1-adamantyl)acetyl]propanedinitrile has a molecular weight of 270.38 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethyl-1-adamantyl)acetyl]propanedinitrile is sourced from PubChem (CID 79986230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).