3-[2-cyanoethyl-[2-(methylideneamino)ethyl]amino]propanenitrile

C9H14N4 — CID 130217128

IUPAC3-[2-cyanoethyl-[2-(methylideneamino)ethyl]amino]propanenitrile
SMILESC=NCCN(CCC#N)CCC#N
InChIInChI=1S/C9H14N4/c1-12-6-9-13(7-2-4-10)8-3-5-11/h1-3,6-9H2
InChIKeyMDEAMGKPUGHUKL-UHFFFAOYSA-N
MW178.24 g/mol
LogP0.82
Rot. Bonds7

About 3-[2-cyanoethyl-[2-(methylideneamino)ethyl]amino]propanenitrile

3-[2-cyanoethyl-[2-(methylideneamino)ethyl]amino]propanenitrile (PubChem CID 130217128) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is 3-[2-cyanoethyl-[2-(methylideneamino)ethyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[2-cyanoethyl-[2-(methylideneamino)ethyl]amino]propanenitrile
PubChem CID130217128
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Name3-[2-cyanoethyl-[2-(methylideneamino)ethyl]amino]propanenitrile
SMILESC=NCCN(CCC#N)CCC#N
InChIInChI=1S/C9H14N4/c1-12-6-9-13(7-2-4-10)8-3-5-11/h1-3,6-9H2
InChIKeyMDEAMGKPUGHUKL-UHFFFAOYSA-N
XLogP0.82
TPSA63.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[bis(but-3-enyl)amino]propanenitrile
CID 139265602
3-[2-cyanoethyl(hexyl)amino]propanenitrile
CID 16733110
3-[2-cyanoethyl(3-methoxypropyl)amino]propanenitrile
CID 22497852
3-[3-[2-cyanoethyl-[3-(2-cyanoethylamino)propyl]amino]propylamino]propanenitrile
CID 102421593
3-[bis(2-hydroxyethyl)amino]propanenitrile;sulfuric acid
CID 88674776
3-[4-[bis(2-cyanoethyl)amino]butylamino]propanenitrile
CID 100994583
3-[4-[2-[bis(2-cyanoethyl)amino]ethyl]piperazin-1-yl]propanenitrile
CID 15074371
3-[3-aminopropyl(but-3-ynyl)amino]propanenitrile
CID 158853828
3-[ethyl(3-methylbut-3-enyl)amino]propanenitrile
CID 114449033
3-[propyl(prop-2-ynyl)amino]propanenitrile
CID 135209748
3-[3-chloropropyl(2-methoxyethyl)amino]propanenitrile
CID 63285655
3-[ethyl-[2-(sulfanylmethyl)prop-2-enyl]amino]propanenitrile
CID 103073412

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethyl-[2-(methylideneamino)ethyl]amino]propanenitrile?
The IUPAC name of 3-[2-cyanoethyl-[2-(methylideneamino)ethyl]amino]propanenitrile (CID 130217128) is 3-[2-cyanoethyl-[2-(methylideneamino)ethyl]amino]propanenitrile.
What is the SMILES notation for 3-[2-cyanoethyl-[2-(methylideneamino)ethyl]amino]propanenitrile?
The canonical SMILES for 3-[2-cyanoethyl-[2-(methylideneamino)ethyl]amino]propanenitrile is C=NCCN(CCC#N)CCC#N.
What is the InChIKey of 3-[2-cyanoethyl-[2-(methylideneamino)ethyl]amino]propanenitrile?
The InChIKey is MDEAMGKPUGHUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4/c1-12-6-9-13(7-2-4-10)8-3-5-11/h1-3,6-9H2.
What are the key properties of 3-[2-cyanoethyl-[2-(methylideneamino)ethyl]amino]propanenitrile?
3-[2-cyanoethyl-[2-(methylideneamino)ethyl]amino]propanenitrile has a molecular weight of 178.24 g/mol, XLogP of 0.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanoethyl-[2-(methylideneamino)ethyl]amino]propanenitrile is sourced from PubChem (CID 130217128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).