3-[2-(cyclohexen-1-yl)ethylamino]benzonitrile

C15H18N2 — CID 84617985

IUPAC3-[2-(cyclohexen-1-yl)ethylamino]benzonitrile
SMILESN#Cc1cccc(NCCC2=CCCCC2)c1
InChIInChI=1S/C15H18N2/c16-12-14-7-4-8-15(11-14)17-10-9-13-5-2-1-3-6-13/h4-5,7-8,11,17H,1-3,6,9-10H2
InChIKeyZWYGCRUEXIZJIV-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.86
Rot. Bonds4

About 3-[2-(cyclohexen-1-yl)ethylamino]benzonitrile

3-[2-(cyclohexen-1-yl)ethylamino]benzonitrile (PubChem CID 84617985) has the molecular formula C15H18N2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethylamino]benzonitrile
PubChem CID84617985
Molecular FormulaC15H18N2
Molecular Weight226.32 g/mol
Exact Mass226.15
IUPAC Name3-[2-(cyclohexen-1-yl)ethylamino]benzonitrile
SMILESN#Cc1cccc(NCCC2=CCCCC2)c1
InChIInChI=1S/C15H18N2/c16-12-14-7-4-8-15(11-14)17-10-9-13-5-2-1-3-6-13/h4-5,7-8,11,17H,1-3,6,9-10H2
InChIKeyZWYGCRUEXIZJIV-UHFFFAOYSA-N
XLogP3.86
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyanophenyl)-5-[2-(cyclohexen-1-yl)ethylamino]pyridine-2-carboxamide
CID 109183818
3-[2-(cyclohexen-1-yl)ethylamino]-5-fluorobenzonitrile
CID 102815512
N-(3-cyanophenyl)-5-[2-(cyclohexen-1-yl)ethylamino]pyrazine-2-carboxamide
CID 109275644
4-(3-cyanoanilino)-N-[2-(cyclohexen-1-yl)ethyl]pyridine-2-carboxamide
CID 109205532
2-(3-cyanophenoxy)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 4819958
3-(2-piperidin-1-ylethylamino)benzonitrile
CID 102815794
4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile
CID 28620853
3-[2-(cyclopenten-1-yl)ethylamino]benzoic acid
CID 106178566
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(3-ethynylanilino)acetamide
CID 37274996
2-(3-cyanophenoxy)-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]acetamide
CID 7963924
2-[2-(cyclohexen-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 63509946
5-chloro-2-[2-(cyclohexen-1-yl)ethylamino]benzonitrile
CID 63510110

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethylamino]benzonitrile?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethylamino]benzonitrile (CID 84617985) is 3-[2-(cyclohexen-1-yl)ethylamino]benzonitrile.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethylamino]benzonitrile?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethylamino]benzonitrile is N#Cc1cccc(NCCC2=CCCCC2)c1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethylamino]benzonitrile?
The InChIKey is ZWYGCRUEXIZJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2/c16-12-14-7-4-8-15(11-14)17-10-9-13-5-2-1-3-6-13/h4-5,7-8,11,17H,1-3,6,9-10H2.
What are the key properties of 3-[2-(cyclohexen-1-yl)ethylamino]benzonitrile?
3-[2-(cyclohexen-1-yl)ethylamino]benzonitrile has a molecular weight of 226.32 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethylamino]benzonitrile is sourced from PubChem (CID 84617985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).