1-adamantyl(2-cyanoethyl)azanium

C13H21N2+ — CID 2384518

IUPAC1-adamantyl(2-cyanoethyl)azanium
SMILESN#CCC[NH2+]C12CC3CC(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/p+1
InChIKeyDRROTNRHCXFLBA-UHFFFAOYSA-O
MW205.32 g/mol
LogP1.43
Rot. Bonds3

About 1-adamantyl(2-cyanoethyl)azanium

1-adamantyl(2-cyanoethyl)azanium (PubChem CID 2384518) has the molecular formula C13H21N2+ and a molecular weight of 205.32 g/mol. Its IUPAC name is 1-adamantyl(2-cyanoethyl)azanium.

Molecular Properties

Compound Name1-adamantyl(2-cyanoethyl)azanium
PubChem CID2384518
Molecular FormulaC13H21N2+
Molecular Weight205.32 g/mol
Exact Mass205.17
IUPAC Name1-adamantyl(2-cyanoethyl)azanium
SMILESN#CCC[NH2+]C12CC3CC(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/p+1
InChIKeyDRROTNRHCXFLBA-UHFFFAOYSA-O
XLogP1.43
TPSA40.40 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(1-adamantyl)propanenitrile
CID 3366901
1-adamantyl(prop-2-enyl)azanium
CID 7312723
1-adamantyl(difluoroboranylmethyl)azanium
CID 140679174
1-adamantyl(methanidyl)azanium
CID 58907453
2-hydroxyadamantane-1-carbonitrile
CID 121217220
3-(2,2,4-trimethylpyrrolidin-1-yl)propanenitrile
CID 130658926
1-adamantyl-[(4-nitrophenyl)methyl]azanium
CID 7302684
2-(1-adamantyl)-N-(2-cyanoethyl)-N-methylacetamide
CID 78909540
1-adamantyl-[(2-hydroxyphenyl)methyl]azanium
CID 7471163
3-[[(1R,5S)-3-ethyl-3-bicyclo[3.2.1]octanyl]oxy]propanenitrile
CID 67966475
1-adamantyl-[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]azanium
CID 7536742
1-adamantylazanium thiocyanate
CID 2777914

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl(2-cyanoethyl)azanium?
The IUPAC name of 1-adamantyl(2-cyanoethyl)azanium (CID 2384518) is 1-adamantyl(2-cyanoethyl)azanium.
What is the SMILES notation for 1-adamantyl(2-cyanoethyl)azanium?
The canonical SMILES for 1-adamantyl(2-cyanoethyl)azanium is N#CCC[NH2+]C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl(2-cyanoethyl)azanium?
The InChIKey is DRROTNRHCXFLBA-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 1-adamantyl(2-cyanoethyl)azanium?
1-adamantyl(2-cyanoethyl)azanium has a molecular weight of 205.32 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl(2-cyanoethyl)azanium is sourced from PubChem (CID 2384518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).