2-[2,2-diamino-1-(1-cyanoethyl)cyclohexyl]propanenitrile

C12H20N4 — CID 21326988

IUPAC2-[2,2-diamino-1-(1-cyanoethyl)cyclohexyl]propanenitrile
SMILESCC(C#N)C1(C(C)C#N)CCCCC1(N)N
InChIInChI=1S/C12H20N4/c1-9(7-13)11(10(2)8-14)5-3-4-6-12(11,15)16/h9-10H,3-6,15-16H2,1-2H3
InChIKeyBFZUOZYILBYVFR-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.48
Rot. Bonds2

About 2-[2,2-diamino-1-(1-cyanoethyl)cyclohexyl]propanenitrile

2-[2,2-diamino-1-(1-cyanoethyl)cyclohexyl]propanenitrile (PubChem CID 21326988) has the molecular formula C12H20N4 and a molecular weight of 220.32 g/mol. Its IUPAC name is 2-[2,2-diamino-1-(1-cyanoethyl)cyclohexyl]propanenitrile.

Molecular Properties

Compound Name2-[2,2-diamino-1-(1-cyanoethyl)cyclohexyl]propanenitrile
PubChem CID21326988
Molecular FormulaC12H20N4
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC Name2-[2,2-diamino-1-(1-cyanoethyl)cyclohexyl]propanenitrile
SMILESCC(C#N)C1(C(C)C#N)CCCCC1(N)N
InChIInChI=1S/C12H20N4/c1-9(7-13)11(10(2)8-14)5-3-4-6-12(11,15)16/h9-10H,3-6,15-16H2,1-2H3
InChIKeyBFZUOZYILBYVFR-UHFFFAOYSA-N
XLogP1.48
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-diamino-1-(1-cyanoethyl)cyclohexyl]propanenitrile?
The IUPAC name of 2-[2,2-diamino-1-(1-cyanoethyl)cyclohexyl]propanenitrile (CID 21326988) is 2-[2,2-diamino-1-(1-cyanoethyl)cyclohexyl]propanenitrile.
What is the SMILES notation for 2-[2,2-diamino-1-(1-cyanoethyl)cyclohexyl]propanenitrile?
The canonical SMILES for 2-[2,2-diamino-1-(1-cyanoethyl)cyclohexyl]propanenitrile is CC(C#N)C1(C(C)C#N)CCCCC1(N)N.
What is the InChIKey of 2-[2,2-diamino-1-(1-cyanoethyl)cyclohexyl]propanenitrile?
The InChIKey is BFZUOZYILBYVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4/c1-9(7-13)11(10(2)8-14)5-3-4-6-12(11,15)16/h9-10H,3-6,15-16H2,1-2H3.
What are the key properties of 2-[2,2-diamino-1-(1-cyanoethyl)cyclohexyl]propanenitrile?
2-[2,2-diamino-1-(1-cyanoethyl)cyclohexyl]propanenitrile has a molecular weight of 220.32 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-diamino-1-(1-cyanoethyl)cyclohexyl]propanenitrile is sourced from PubChem (CID 21326988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).