2-[[1-cyano-2-(cyclohexen-1-yl)ethyl]amino]pentanenitrile

C14H21N3 — CID 70363090

IUPAC2-[[1-cyano-2-(cyclohexen-1-yl)ethyl]amino]pentanenitrile
SMILESCCCC(C#N)NC(C#N)CC1=CCCCC1
InChIInChI=1S/C14H21N3/c1-2-6-13(10-15)17-14(11-16)9-12-7-4-3-5-8-12/h7,13-14,17H,2-6,8-9H2,1H3
InChIKeyUGDOSTXEYSGAPY-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.05
Rot. Bonds6

About 2-[[1-cyano-2-(cyclohexen-1-yl)ethyl]amino]pentanenitrile

2-[[1-cyano-2-(cyclohexen-1-yl)ethyl]amino]pentanenitrile (PubChem CID 70363090) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-[[1-cyano-2-(cyclohexen-1-yl)ethyl]amino]pentanenitrile.

Molecular Properties

Compound Name2-[[1-cyano-2-(cyclohexen-1-yl)ethyl]amino]pentanenitrile
PubChem CID70363090
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name2-[[1-cyano-2-(cyclohexen-1-yl)ethyl]amino]pentanenitrile
SMILESCCCC(C#N)NC(C#N)CC1=CCCCC1
InChIInChI=1S/C14H21N3/c1-2-6-13(10-15)17-14(11-16)9-12-7-4-3-5-8-12/h7,13-14,17H,2-6,8-9H2,1H3
InChIKeyUGDOSTXEYSGAPY-UHFFFAOYSA-N
XLogP3.05
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-cyano-2-(cyclohexen-1-yl)ethyl]amino]pentanenitrile?
The IUPAC name of 2-[[1-cyano-2-(cyclohexen-1-yl)ethyl]amino]pentanenitrile (CID 70363090) is 2-[[1-cyano-2-(cyclohexen-1-yl)ethyl]amino]pentanenitrile.
What is the SMILES notation for 2-[[1-cyano-2-(cyclohexen-1-yl)ethyl]amino]pentanenitrile?
The canonical SMILES for 2-[[1-cyano-2-(cyclohexen-1-yl)ethyl]amino]pentanenitrile is CCCC(C#N)NC(C#N)CC1=CCCCC1.
What is the InChIKey of 2-[[1-cyano-2-(cyclohexen-1-yl)ethyl]amino]pentanenitrile?
The InChIKey is UGDOSTXEYSGAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-2-6-13(10-15)17-14(11-16)9-12-7-4-3-5-8-12/h7,13-14,17H,2-6,8-9H2,1H3.
What are the key properties of 2-[[1-cyano-2-(cyclohexen-1-yl)ethyl]amino]pentanenitrile?
2-[[1-cyano-2-(cyclohexen-1-yl)ethyl]amino]pentanenitrile has a molecular weight of 231.34 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-cyano-2-(cyclohexen-1-yl)ethyl]amino]pentanenitrile is sourced from PubChem (CID 70363090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).