2-(1-adamantyl)butanenitrile

C14H21N — CID 3538754

IUPAC2-(1-adamantyl)butanenitrile
SMILESCCC(C#N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H21N/c1-2-13(9-15)14-6-10-3-11(7-14)5-12(4-10)8-14/h10-13H,2-8H2,1H3
InChIKeyQWAPSBIAZLRAMV-UHFFFAOYSA-N
MW203.33 g/mol
LogP3.75
Rot. Bonds2

About 2-(1-adamantyl)butanenitrile

2-(1-adamantyl)butanenitrile (PubChem CID 3538754) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is 2-(1-adamantyl)butanenitrile.

Molecular Properties

Compound Name2-(1-adamantyl)butanenitrile
PubChem CID3538754
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC Name2-(1-adamantyl)butanenitrile
SMILESCCC(C#N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H21N/c1-2-13(9-15)14-6-10-3-11(7-14)5-12(4-10)8-14/h10-13H,2-8H2,1H3
InChIKeyQWAPSBIAZLRAMV-UHFFFAOYSA-N
XLogP3.75
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-(1-adamantyl)butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)butanenitrile?
The IUPAC name of 2-(1-adamantyl)butanenitrile (CID 3538754) is 2-(1-adamantyl)butanenitrile.
What is the SMILES notation for 2-(1-adamantyl)butanenitrile?
The canonical SMILES for 2-(1-adamantyl)butanenitrile is CCC(C#N)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)butanenitrile?
The InChIKey is QWAPSBIAZLRAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N/c1-2-13(9-15)14-6-10-3-11(7-14)5-12(4-10)8-14/h10-13H,2-8H2,1H3.
What are the key properties of 2-(1-adamantyl)butanenitrile?
2-(1-adamantyl)butanenitrile has a molecular weight of 203.33 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)butanenitrile is sourced from PubChem (CID 3538754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).