3-(1-adamantylamino)propanenitrile

C13H20N2 — CID 2384519

IUPAC3-(1-adamantylamino)propanenitrile
SMILESN#CCCNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20N2/c14-2-1-3-15-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12,15H,1,3-9H2
InChIKeyDRROTNRHCXFLBA-UHFFFAOYSA-N
MW204.32 g/mol
LogP2.46
Rot. Bonds3

About 3-(1-adamantylamino)propanenitrile

3-(1-adamantylamino)propanenitrile (PubChem CID 2384519) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 3-(1-adamantylamino)propanenitrile.

Molecular Properties

Compound Name3-(1-adamantylamino)propanenitrile
PubChem CID2384519
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name3-(1-adamantylamino)propanenitrile
SMILESN#CCCNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20N2/c14-2-1-3-15-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12,15H,1,3-9H2
InChIKeyDRROTNRHCXFLBA-UHFFFAOYSA-N
XLogP2.46
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylamino)propanenitrile?
The IUPAC name of 3-(1-adamantylamino)propanenitrile (CID 2384519) is 3-(1-adamantylamino)propanenitrile.
What is the SMILES notation for 3-(1-adamantylamino)propanenitrile?
The canonical SMILES for 3-(1-adamantylamino)propanenitrile is N#CCCNC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantylamino)propanenitrile?
The InChIKey is DRROTNRHCXFLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2/c14-2-1-3-15-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12,15H,1,3-9H2.
What are the key properties of 3-(1-adamantylamino)propanenitrile?
3-(1-adamantylamino)propanenitrile has a molecular weight of 204.32 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylamino)propanenitrile is sourced from PubChem (CID 2384519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).