2-[3-(cyanomethyl)-5-cyclohexyl-1,3-diazinan-1-yl]acetonitrile

C14H22N4 — CID 139332649

IUPAC2-[3-(cyanomethyl)-5-cyclohexyl-1,3-diazinan-1-yl]acetonitrile
SMILESN#CCN1CC(C2CCCCC2)CN(CC#N)C1
InChIInChI=1S/C14H22N4/c15-6-8-17-10-14(11-18(12-17)9-7-16)13-4-2-1-3-5-13/h13-14H,1-5,8-12H2
InChIKeyGVFXHHBKFASHJK-UHFFFAOYSA-N
MW246.36 g/mol
LogP1.81
Rot. Bonds3

About 2-[3-(cyanomethyl)-5-cyclohexyl-1,3-diazinan-1-yl]acetonitrile

2-[3-(cyanomethyl)-5-cyclohexyl-1,3-diazinan-1-yl]acetonitrile (PubChem CID 139332649) has the molecular formula C14H22N4 and a molecular weight of 246.36 g/mol. Its IUPAC name is 2-[3-(cyanomethyl)-5-cyclohexyl-1,3-diazinan-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(cyanomethyl)-5-cyclohexyl-1,3-diazinan-1-yl]acetonitrile
PubChem CID139332649
Molecular FormulaC14H22N4
Molecular Weight246.36 g/mol
Exact Mass246.18
IUPAC Name2-[3-(cyanomethyl)-5-cyclohexyl-1,3-diazinan-1-yl]acetonitrile
SMILESN#CCN1CC(C2CCCCC2)CN(CC#N)C1
InChIInChI=1S/C14H22N4/c15-6-8-17-10-14(11-18(12-17)9-7-16)13-4-2-1-3-5-13/h13-14H,1-5,8-12H2
InChIKeyGVFXHHBKFASHJK-UHFFFAOYSA-N
XLogP1.81
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-cyclopentylazetidin-1-yl)propanenitrile
CID 130744042
2-(azonan-1-yl)acetonitrile
CID 127001300
(4aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
CID 58427678
cyclohexylcycloheptane
CID 524589
2-[3,5-bis(cyanomethyl)-4-(trifluoromethyl)-1,3,5-triazinan-1-yl]acetonitrile
CID 139332636
cyclononylcycloicosane
CID 123187062
2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]acetonitrile
CID 115278404
2-[3-(cyclohexylmethylamino)piperidin-1-yl]acetonitrile
CID 83998870
3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropanenitrile
CID 130778622
2-[3-[(methylideneamino)methyl]-1,3-diazinan-1-yl]acetonitrile
CID 155258251
2-(3-ethyl-1,3-diazinan-1-yl)acetonitrile
CID 155330372
2-cycloundecylacetonitrile
CID 89159933

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyanomethyl)-5-cyclohexyl-1,3-diazinan-1-yl]acetonitrile?
The IUPAC name of 2-[3-(cyanomethyl)-5-cyclohexyl-1,3-diazinan-1-yl]acetonitrile (CID 139332649) is 2-[3-(cyanomethyl)-5-cyclohexyl-1,3-diazinan-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-(cyanomethyl)-5-cyclohexyl-1,3-diazinan-1-yl]acetonitrile?
The canonical SMILES for 2-[3-(cyanomethyl)-5-cyclohexyl-1,3-diazinan-1-yl]acetonitrile is N#CCN1CC(C2CCCCC2)CN(CC#N)C1.
What is the InChIKey of 2-[3-(cyanomethyl)-5-cyclohexyl-1,3-diazinan-1-yl]acetonitrile?
The InChIKey is GVFXHHBKFASHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4/c15-6-8-17-10-14(11-18(12-17)9-7-16)13-4-2-1-3-5-13/h13-14H,1-5,8-12H2.
What are the key properties of 2-[3-(cyanomethyl)-5-cyclohexyl-1,3-diazinan-1-yl]acetonitrile?
2-[3-(cyanomethyl)-5-cyclohexyl-1,3-diazinan-1-yl]acetonitrile has a molecular weight of 246.36 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyanomethyl)-5-cyclohexyl-1,3-diazinan-1-yl]acetonitrile is sourced from PubChem (CID 139332649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).