4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile

C16H20N2 — CID 28620853

IUPAC4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile
SMILESN#Cc1ccc(CNCCC2=CCCCC2)cc1
InChIInChI=1S/C16H20N2/c17-12-15-6-8-16(9-7-15)13-18-11-10-14-4-2-1-3-5-14/h4,6-9,18H,1-3,5,10-11,13H2
InChIKeyVKZAMGHBPUSGBH-UHFFFAOYSA-N
MW240.35 g/mol
LogP3.54
Rot. Bonds5

About 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile

4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile (PubChem CID 28620853) has the molecular formula C16H20N2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile
PubChem CID28620853
Molecular FormulaC16H20N2
Molecular Weight240.35 g/mol
Exact Mass240.16
IUPAC Name4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile
SMILESN#Cc1ccc(CNCCC2=CCCCC2)cc1
InChIInChI=1S/C16H20N2/c17-12-15-6-8-16(9-7-15)13-18-11-10-14-4-2-1-3-5-14/h4,6-9,18H,1-3,5,10-11,13H2
InChIKeyVKZAMGHBPUSGBH-UHFFFAOYSA-N
XLogP3.54
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-(cyclohexen-1-yl)ethanamine;hydrochloride
CID 11948838
2-[4-[[2-(cyclopenten-1-yl)ethylamino]methyl]phenoxy]acetonitrile
CID 106169750
1-(4-cyanophenyl)-N-[2-(cyclohexen-1-yl)ethyl]methanesulfonamide
CID 60697689
4-[[2-(cyclohexen-1-yl)ethylamino]methyl]pyridine-2-carbonitrile
CID 63882721
2-(cyclohexen-1-yl)-N-[[3-[[2-(cyclohexen-1-yl)ethylamino]methyl]phenyl]methyl]ethanamine
CID 142601205
2-(cyclohexen-1-yl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride
CID 17206798
2-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile
CID 60691473
4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-N,N-diethylaniline
CID 17210231
4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-N-methylbenzamide
CID 103845360
5-[[2-(cyclopenten-1-yl)ethylamino]methyl]-2-methoxybenzonitrile
CID 103845317
5-[[2-(cyclopenten-1-yl)ethylamino]methyl]thiophene-3-carbonitrile
CID 115762936
3-[[2-(cyclohexen-1-yl)ethylamino]methyl]pyridine-2-carbonitrile
CID 55128646

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile?
The IUPAC name of 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile (CID 28620853) is 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile is N#Cc1ccc(CNCCC2=CCCCC2)cc1.
What is the InChIKey of 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile?
The InChIKey is VKZAMGHBPUSGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2/c17-12-15-6-8-16(9-7-15)13-18-11-10-14-4-2-1-3-5-14/h4,6-9,18H,1-3,5,10-11,13H2.
What are the key properties of 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile?
4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile has a molecular weight of 240.35 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 28620853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).