3-[[(2-cyanoethylamino)-cyclohexylmethyl]amino]propanenitrile

C13H22N4 — CID 134348599

IUPAC3-[[(2-cyanoethylamino)-cyclohexylmethyl]amino]propanenitrile
SMILESN#CCCNC(NCCC#N)C1CCCCC1
InChIInChI=1S/C13H22N4/c14-8-4-10-16-13(17-11-5-9-15)12-6-2-1-3-7-12/h12-13,16-17H,1-7,10-11H2
InChIKeyNINKQCWKXKEFGV-UHFFFAOYSA-N
MW234.35 g/mol
LogP1.90
Rot. Bonds7

About 3-[[(2-cyanoethylamino)-cyclohexylmethyl]amino]propanenitrile

3-[[(2-cyanoethylamino)-cyclohexylmethyl]amino]propanenitrile (PubChem CID 134348599) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 3-[[(2-cyanoethylamino)-cyclohexylmethyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[(2-cyanoethylamino)-cyclohexylmethyl]amino]propanenitrile
PubChem CID134348599
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name3-[[(2-cyanoethylamino)-cyclohexylmethyl]amino]propanenitrile
SMILESN#CCCNC(NCCC#N)C1CCCCC1
InChIInChI=1S/C13H22N4/c14-8-4-10-16-13(17-11-5-9-15)12-6-2-1-3-7-12/h12-13,16-17H,1-7,10-11H2
InChIKeyNINKQCWKXKEFGV-UHFFFAOYSA-N
XLogP1.90
TPSA71.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2-cyanoethylamino)-cyclohexylmethyl]amino]propanenitrile?
The IUPAC name of 3-[[(2-cyanoethylamino)-cyclohexylmethyl]amino]propanenitrile (CID 134348599) is 3-[[(2-cyanoethylamino)-cyclohexylmethyl]amino]propanenitrile.
What is the SMILES notation for 3-[[(2-cyanoethylamino)-cyclohexylmethyl]amino]propanenitrile?
The canonical SMILES for 3-[[(2-cyanoethylamino)-cyclohexylmethyl]amino]propanenitrile is N#CCCNC(NCCC#N)C1CCCCC1.
What is the InChIKey of 3-[[(2-cyanoethylamino)-cyclohexylmethyl]amino]propanenitrile?
The InChIKey is NINKQCWKXKEFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4/c14-8-4-10-16-13(17-11-5-9-15)12-6-2-1-3-7-12/h12-13,16-17H,1-7,10-11H2.
What are the key properties of 3-[[(2-cyanoethylamino)-cyclohexylmethyl]amino]propanenitrile?
3-[[(2-cyanoethylamino)-cyclohexylmethyl]amino]propanenitrile has a molecular weight of 234.35 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-cyanoethylamino)-cyclohexylmethyl]amino]propanenitrile is sourced from PubChem (CID 134348599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).