3-[(1-ethylcyclohexyl)amino]pent-4-enenitrile

C13H22N2 — CID 67325476

IUPAC3-[(1-ethylcyclohexyl)amino]pent-4-enenitrile
SMILESC=CC(CC#N)NC1(CC)CCCCC1
InChIInChI=1S/C13H22N2/c1-3-12(8-11-14)15-13(4-2)9-6-5-7-10-13/h3,12,15H,1,4-10H2,2H3
InChIKeyLMGOOHURZINUMY-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.16
Rot. Bonds5

About 3-[(1-ethylcyclohexyl)amino]pent-4-enenitrile

3-[(1-ethylcyclohexyl)amino]pent-4-enenitrile (PubChem CID 67325476) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 3-[(1-ethylcyclohexyl)amino]pent-4-enenitrile.

Molecular Properties

Compound Name3-[(1-ethylcyclohexyl)amino]pent-4-enenitrile
PubChem CID67325476
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name3-[(1-ethylcyclohexyl)amino]pent-4-enenitrile
SMILESC=CC(CC#N)NC1(CC)CCCCC1
InChIInChI=1S/C13H22N2/c1-3-12(8-11-14)15-13(4-2)9-6-5-7-10-13/h3,12,15H,1,4-10H2,2H3
InChIKeyLMGOOHURZINUMY-UHFFFAOYSA-N
XLogP3.16
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[(1-ethylcyclohexyl)amino]pent-4-enenitrile?
The IUPAC name of 3-[(1-ethylcyclohexyl)amino]pent-4-enenitrile (CID 67325476) is 3-[(1-ethylcyclohexyl)amino]pent-4-enenitrile.
What is the SMILES notation for 3-[(1-ethylcyclohexyl)amino]pent-4-enenitrile?
The canonical SMILES for 3-[(1-ethylcyclohexyl)amino]pent-4-enenitrile is C=CC(CC#N)NC1(CC)CCCCC1.
What is the InChIKey of 3-[(1-ethylcyclohexyl)amino]pent-4-enenitrile?
The InChIKey is LMGOOHURZINUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2/c1-3-12(8-11-14)15-13(4-2)9-6-5-7-10-13/h3,12,15H,1,4-10H2,2H3.
What are the key properties of 3-[(1-ethylcyclohexyl)amino]pent-4-enenitrile?
3-[(1-ethylcyclohexyl)amino]pent-4-enenitrile has a molecular weight of 206.33 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylcyclohexyl)amino]pent-4-enenitrile is sourced from PubChem (CID 67325476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).