3-[[5-(2-cyanoethylamino)-1,3,3-trimethylcyclohexyl]methylamino]propanenitrile

C16H28N4 — CID 3022992

IUPAC3-[[5-(2-cyanoethylamino)-1,3,3-trimethylcyclohexyl]methylamino]propanenitrile
SMILESCC1(C)CC(NCCC#N)CC(C)(CNCCC#N)C1
InChIInChI=1S/C16H28N4/c1-15(2)10-14(20-9-5-7-18)11-16(3,12-15)13-19-8-4-6-17/h14,19-20H,4-5,8-13H2,1-3H3
InChIKeyHEUAYLFWKXGPEA-UHFFFAOYSA-N
MW276.43 g/mol
LogP2.58
Rot. Bonds7

About 3-[[5-(2-cyanoethylamino)-1,3,3-trimethylcyclohexyl]methylamino]propanenitrile

3-[[5-(2-cyanoethylamino)-1,3,3-trimethylcyclohexyl]methylamino]propanenitrile (PubChem CID 3022992) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is 3-[[5-(2-cyanoethylamino)-1,3,3-trimethylcyclohexyl]methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[5-(2-cyanoethylamino)-1,3,3-trimethylcyclohexyl]methylamino]propanenitrile
PubChem CID3022992
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Name3-[[5-(2-cyanoethylamino)-1,3,3-trimethylcyclohexyl]methylamino]propanenitrile
SMILESCC1(C)CC(NCCC#N)CC(C)(CNCCC#N)C1
InChIInChI=1S/C16H28N4/c1-15(2)10-14(20-9-5-7-18)11-16(3,12-15)13-19-8-4-6-17/h14,19-20H,4-5,8-13H2,1-3H3
InChIKeyHEUAYLFWKXGPEA-UHFFFAOYSA-N
XLogP2.58
TPSA71.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[5-(2-cyanoethylamino)-1,3,3-trimethylcyclohexyl]methylamino]propanenitrile?
The IUPAC name of 3-[[5-(2-cyanoethylamino)-1,3,3-trimethylcyclohexyl]methylamino]propanenitrile (CID 3022992) is 3-[[5-(2-cyanoethylamino)-1,3,3-trimethylcyclohexyl]methylamino]propanenitrile.
What is the SMILES notation for 3-[[5-(2-cyanoethylamino)-1,3,3-trimethylcyclohexyl]methylamino]propanenitrile?
The canonical SMILES for 3-[[5-(2-cyanoethylamino)-1,3,3-trimethylcyclohexyl]methylamino]propanenitrile is CC1(C)CC(NCCC#N)CC(C)(CNCCC#N)C1.
What is the InChIKey of 3-[[5-(2-cyanoethylamino)-1,3,3-trimethylcyclohexyl]methylamino]propanenitrile?
The InChIKey is HEUAYLFWKXGPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4/c1-15(2)10-14(20-9-5-7-18)11-16(3,12-15)13-19-8-4-6-17/h14,19-20H,4-5,8-13H2,1-3H3.
What are the key properties of 3-[[5-(2-cyanoethylamino)-1,3,3-trimethylcyclohexyl]methylamino]propanenitrile?
3-[[5-(2-cyanoethylamino)-1,3,3-trimethylcyclohexyl]methylamino]propanenitrile has a molecular weight of 276.43 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-cyanoethylamino)-1,3,3-trimethylcyclohexyl]methylamino]propanenitrile is sourced from PubChem (CID 3022992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).