3-(1-adamantyl)propanenitrile

C13H19N — CID 3366901

IUPAC3-(1-adamantyl)propanenitrile
SMILESN#CCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H19N/c14-3-1-2-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12H,1-2,4-9H2
InChIKeyOFVQKRSFAJZMKT-UHFFFAOYSA-N
MW189.30 g/mol
LogP3.51
Rot. Bonds2

About 3-(1-adamantyl)propanenitrile

3-(1-adamantyl)propanenitrile (PubChem CID 3366901) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is 3-(1-adamantyl)propanenitrile.

Molecular Properties

Compound Name3-(1-adamantyl)propanenitrile
PubChem CID3366901
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name3-(1-adamantyl)propanenitrile
SMILESN#CCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H19N/c14-3-1-2-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12H,1-2,4-9H2
InChIKeyOFVQKRSFAJZMKT-UHFFFAOYSA-N
XLogP3.51
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)propanenitrile?
The IUPAC name of 3-(1-adamantyl)propanenitrile (CID 3366901) is 3-(1-adamantyl)propanenitrile.
What is the SMILES notation for 3-(1-adamantyl)propanenitrile?
The canonical SMILES for 3-(1-adamantyl)propanenitrile is N#CCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)propanenitrile?
The InChIKey is OFVQKRSFAJZMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N/c14-3-1-2-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12H,1-2,4-9H2.
What are the key properties of 3-(1-adamantyl)propanenitrile?
3-(1-adamantyl)propanenitrile has a molecular weight of 189.30 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)propanenitrile is sourced from PubChem (CID 3366901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).